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 2a8b_1_A DATA FIRST_RESID -1 DATA SEQUENCE IPXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXSRIL TRSQLRDVVA SSHLLQSEFM DATA SEQUENCE EIPMNFVDPK EIDIPRHGTK NRYKTILPNP LSRVCLRPKN VTDSLSTYIN DATA SEQUENCE ANYIRGYSGK EKAFIATQGP MINTVDDFWQ MVWQEDSPVI VMITKLKEKN DATA SEQUENCE EKCVLYWPEK RGIYGKVEVL VISVNECDNY TIRNLVLKQG SHTQHVKHYW DATA SEQUENCE YTSWPDHKTP DSAQPLLQLM LDVEEDRLAS QGRGPVVVHC SAGIGRTGCF DATA SEQUENCE IATSIGCQQL KEEGVVDALS IVCQLRMDRG GMVQTSEQYE FVHHALCLYE DATA SEQUENCE SRLSAET 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 -1 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 176.108 176.117 -0.015 0.000 1.063 -1 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 -1 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 376 R N 3.798 124.322 120.500 0.039 0.000 3.021 376 R HA 0.305 4.632 4.340 -0.021 0.000 0.206 376 R C -1.336 174.992 176.300 0.045 0.000 1.593 376 R CA -0.364 55.764 56.100 0.047 0.000 1.243 376 R CB -0.061 30.282 30.300 0.072 0.000 1.573 376 R HN 0.701 nan 8.270 nan 0.000 0.640 377 I N 4.176 124.765 120.570 0.031 0.000 2.496 377 I HA 0.308 4.466 4.170 -0.021 0.000 0.285 377 I C -1.081 175.050 176.117 0.023 0.000 1.080 377 I CA -0.203 61.111 61.300 0.024 0.000 1.404 377 I CB 0.489 38.501 38.000 0.020 0.000 1.403 377 I HN 0.605 nan 8.210 nan 0.000 0.539 378 L N 7.526 128.759 121.223 0.018 0.000 2.333 378 L HA 0.358 4.686 4.340 -0.021 0.000 0.280 378 L C 0.763 177.639 176.870 0.009 0.000 1.004 378 L CA -0.735 54.115 54.840 0.018 0.000 0.820 378 L CB 1.867 43.941 42.059 0.025 0.000 1.247 378 L HN 0.656 nan 8.230 nan 0.000 0.416 379 T N -0.964 113.596 114.554 0.010 0.000 2.726 379 T HA 0.192 4.530 4.350 -0.021 0.000 0.294 379 T C 1.193 175.896 174.700 0.005 0.000 1.013 379 T CA -0.359 61.745 62.100 0.007 0.000 0.996 379 T CB 0.950 69.822 68.868 0.007 0.000 1.016 379 T HN 0.551 nan 8.240 nan 0.000 0.529 380 R N 0.232 120.734 120.500 0.002 0.000 2.081 380 R HA -0.058 4.270 4.340 -0.021 0.000 0.235 380 R C 3.011 179.313 176.300 0.003 0.000 1.131 380 R CA 1.651 57.752 56.100 0.001 0.000 0.960 380 R CB -0.598 29.699 30.300 -0.004 0.000 0.856 380 R HN 0.740 nan 8.270 nan 0.000 0.436 381 S N 1.257 116.959 115.700 0.004 0.000 2.351 381 S HA -0.232 4.226 4.470 -0.021 0.000 0.220 381 S C 1.920 176.527 174.600 0.011 0.000 1.035 381 S CA 1.203 59.406 58.200 0.006 0.000 1.031 381 S CB -0.386 62.817 63.200 0.005 0.000 0.928 381 S HN 0.341 nan 8.310 nan 0.000 0.433 382 Q N 0.468 120.275 119.800 0.012 0.000 2.077 382 Q HA -0.152 4.175 4.340 -0.021 0.000 0.206 382 Q C 2.314 178.328 176.000 0.023 0.000 0.989 382 Q CA 1.536 57.349 55.803 0.016 0.000 0.853 382 Q CB -0.477 28.271 28.738 0.016 0.000 0.907 382 Q HN 0.418 nan 8.270 nan 0.000 0.418 383 L N 0.890 122.127 121.223 0.024 0.000 2.012 383 L HA -0.218 4.110 4.340 -0.021 0.000 0.210 383 L C 2.049 178.940 176.870 0.035 0.000 1.073 383 L CA 1.847 56.708 54.840 0.035 0.000 0.748 383 L CB -0.271 41.796 42.059 0.014 0.000 0.891 383 L HN 0.044 nan 8.230 nan 0.000 0.431 384 R N -0.511 120.003 120.500 0.024 0.000 2.148 384 R HA -0.109 4.218 4.340 -0.021 0.000 0.227 384 R C 1.733 178.050 176.300 0.028 0.000 1.103 384 R CA 1.237 57.352 56.100 0.024 0.000 0.983 384 R CB -0.323 29.985 30.300 0.014 0.000 0.874 384 R HN 0.531 nan 8.270 nan 0.000 0.451 385 D N -0.074 120.341 120.400 0.025 0.000 2.137 385 D HA -0.093 4.534 4.640 -0.021 0.000 0.202 385 D C 1.733 178.049 176.300 0.027 0.000 0.970 385 D CA 0.712 54.727 54.000 0.026 0.000 0.837 385 D CB -0.086 40.727 40.800 0.023 0.000 0.981 385 D HN -0.031 nan 8.370 nan 0.000 0.475 386 V N 0.816 120.738 119.914 0.013 0.000 2.913 386 V HA -0.142 3.966 4.120 -0.021 0.000 0.260 386 V C 2.323 178.391 176.094 -0.044 0.000 1.098 386 V CA 0.730 63.015 62.300 -0.025 0.000 1.121 386 V CB -0.073 31.720 31.823 -0.050 0.000 0.714 386 V HN -0.027 nan 8.190 nan 0.000 0.487 387 V N 0.533 120.452 119.914 0.009 0.000 2.343 387 V HA -0.130 3.977 4.120 -0.021 0.000 0.247 387 V C 1.912 178.059 176.094 0.089 0.000 1.051 387 V CA 1.840 64.171 62.300 0.053 0.000 1.036 387 V CB -0.534 31.373 31.823 0.141 0.000 0.654 387 V HN 0.606 nan 8.190 nan 0.000 0.451 388 A N -0.915 121.951 122.820 0.076 0.000 3.135 388 A HA 0.506 4.814 4.320 -0.021 0.000 0.253 388 A C 0.686 178.333 177.584 0.105 0.000 1.638 388 A CA 0.732 52.819 52.037 0.082 0.000 1.295 388 A CB -0.093 18.944 19.000 0.061 0.000 1.106 388 A HN 0.322 nan 8.150 nan 0.000 0.648 389 S N -0.614 115.152 115.700 0.110 0.000 2.645 389 S HA 0.131 4.588 4.470 -0.021 0.000 0.168 389 S C 0.956 175.602 174.600 0.076 0.000 0.988 389 S CA 0.303 58.609 58.200 0.177 0.000 1.132 389 S CB -0.329 62.903 63.200 0.052 0.000 1.691 389 S HN 0.661 nan 8.310 nan 0.000 0.457 390 S N 1.891 117.691 115.700 0.168 0.000 2.368 390 S HA -0.172 4.286 4.470 -0.021 0.000 0.225 390 S C 2.126 176.787 174.600 0.103 0.000 1.030 390 S CA 2.038 60.292 58.200 0.091 0.000 0.999 390 S CB -0.445 62.818 63.200 0.104 0.000 0.844 390 S HN 0.924 nan 8.310 nan 0.000 0.459 391 H N 1.646 120.721 119.070 0.009 0.000 2.319 391 H HA -0.102 4.440 4.556 -0.023 0.000 0.297 391 H C 2.273 177.614 175.328 0.021 0.000 1.097 391 H CA 1.787 57.845 56.048 0.017 0.000 1.285 391 H CB -1.406 28.365 29.762 0.015 0.000 1.368 391 H HN 0.523 nan 8.280 nan 0.000 0.495 392 L N 0.949 121.808 121.223 -0.607 0.000 2.109 392 L HA 0.002 4.330 4.340 -0.021 0.000 0.207 392 L C 2.422 179.210 176.870 -0.136 0.000 1.086 392 L CA 1.184 55.790 54.840 -0.391 0.000 0.760 392 L CB -1.065 40.707 42.059 -0.477 0.000 0.910 392 L HN 0.239 nan 8.230 nan 0.000 0.437 393 L N -0.465 120.695 121.223 -0.106 0.000 2.131 393 L HA -0.160 4.167 4.340 -0.021 0.000 0.210 393 L C 2.757 179.710 176.870 0.139 0.000 1.092 393 L CA 1.208 56.065 54.840 0.029 0.000 0.759 393 L CB -0.727 41.273 42.059 -0.098 0.000 0.903 393 L HN 0.488 nan 8.230 nan 0.000 0.435 394 Q N 0.546 120.392 119.800 0.077 0.000 2.020 394 Q HA -0.194 4.134 4.340 -0.021 0.000 0.202 394 Q C 2.345 178.411 176.000 0.110 0.000 0.982 394 Q CA 2.443 58.310 55.803 0.107 0.000 0.838 394 Q CB -0.079 28.707 28.738 0.080 0.000 0.899 394 Q HN 0.596 nan 8.270 nan 0.000 0.423 395 S N 0.059 115.791 115.700 0.053 0.000 2.402 395 S HA -0.139 4.318 4.470 -0.021 0.000 0.229 395 S C 1.830 176.431 174.600 0.001 0.000 1.021 395 S CA 1.206 59.420 58.200 0.023 0.000 0.974 395 S CB -0.271 62.933 63.200 0.007 0.000 0.800 395 S HN 0.460 nan 8.310 nan 0.000 0.484 396 E N 0.651 120.863 120.200 0.020 0.000 2.047 396 E HA -0.149 4.189 4.350 -0.021 0.000 0.191 396 E C 1.800 178.345 176.600 -0.092 0.000 0.987 396 E CA 1.071 57.478 56.400 0.013 0.000 0.799 396 E CB -0.285 29.484 29.700 0.115 0.000 0.752 396 E HN 0.519 nan 8.360 nan 0.000 0.449 397 F N 1.024 120.787 119.950 -0.312 0.000 2.095 397 F HA -0.289 4.227 4.527 -0.019 0.000 0.298 397 F C 2.673 178.303 175.800 -0.284 0.000 1.104 397 F CA 2.162 59.833 58.000 -0.548 0.000 1.232 397 F CB -0.597 38.110 39.000 -0.489 0.000 0.987 397 F HN 0.054 nan 8.300 nan 0.000 0.475 398 M N 0.161 119.665 119.600 -0.161 0.000 2.358 398 M HA -0.124 4.344 4.480 -0.021 0.000 0.264 398 M C 1.834 178.001 176.300 -0.222 0.000 1.064 398 M CA 2.197 57.387 55.300 -0.184 0.000 1.093 398 M CB -1.226 31.360 32.600 -0.024 0.000 1.401 398 M HN 0.317 nan 8.290 nan 0.000 0.440 399 E N 0.257 120.340 120.200 -0.196 0.000 2.511 399 E HA 0.204 4.542 4.350 -0.021 0.000 0.196 399 E C 0.669 177.143 176.600 -0.210 0.000 1.066 399 E CA 0.472 56.775 56.400 -0.161 0.000 0.871 399 E CB -0.844 28.794 29.700 -0.103 0.000 0.863 399 E HN 0.894 nan 8.360 nan 0.000 0.520 400 I N 2.136 122.503 120.570 -0.338 0.000 2.304 400 I HA 0.298 4.456 4.170 -0.021 0.000 0.291 400 I C -2.399 173.511 176.117 -0.346 0.000 1.018 400 I CA -2.587 58.511 61.300 -0.336 0.000 1.260 400 I CB 1.249 39.001 38.000 -0.413 0.000 1.390 400 I HN -0.035 nan 8.210 nan 0.000 0.475 401 P HA 0.187 nan 4.420 nan 0.000 0.271 401 P C 0.593 177.721 177.300 -0.287 0.000 1.216 401 P CA -0.442 62.525 63.100 -0.223 0.000 0.776 401 P CB 0.652 32.261 31.700 -0.151 0.000 0.881 402 M N 1.315 120.711 119.600 -0.340 0.000 2.296 402 M HA -0.117 4.350 4.480 -0.021 0.000 0.265 402 M C 0.546 176.477 176.300 -0.615 0.000 1.064 402 M CA 1.188 56.139 55.300 -0.581 0.000 1.109 402 M CB -1.609 30.483 32.600 -0.846 0.000 1.396 402 M HN 0.530 nan 8.290 nan 0.000 0.430 403 N N -0.084 118.400 118.700 -0.360 0.000 2.741 403 N HA -0.194 4.534 4.740 -0.021 0.000 0.250 403 N C -0.861 174.555 175.510 -0.157 0.000 1.115 403 N CA 0.208 53.131 53.050 -0.212 0.000 0.724 403 N CB -1.659 36.726 38.487 -0.169 0.000 1.090 403 N HN 0.237 nan 8.380 nan 0.000 0.558 404 F N -0.266 119.675 119.950 -0.015 0.000 2.563 404 F HA 0.100 4.614 4.527 -0.021 0.000 0.363 404 F C 1.381 177.182 175.800 0.002 0.000 1.123 404 F CA -0.578 57.421 58.000 -0.002 0.000 1.307 404 F CB 0.464 39.465 39.000 0.001 0.000 1.115 404 F HN -0.203 nan 8.300 nan 0.000 0.592 405 V N 1.866 121.915 119.914 0.226 0.000 2.686 405 V HA -0.009 4.098 4.120 -0.021 0.000 0.295 405 V C 0.209 176.364 176.094 0.103 0.000 1.055 405 V CA -0.847 61.524 62.300 0.119 0.000 1.050 405 V CB 0.842 32.717 31.823 0.086 0.000 0.984 405 V HN 0.588 nan 8.190 nan 0.000 0.482 406 D N 4.920 125.360 120.400 0.067 0.000 2.383 406 D HA 0.139 4.767 4.640 -0.021 0.000 0.252 406 D C -1.467 174.860 176.300 0.044 0.000 1.166 406 D CA -1.579 52.452 54.000 0.051 0.000 0.879 406 D CB 1.945 42.767 40.800 0.037 0.000 1.164 406 D HN 0.259 nan 8.370 nan 0.000 0.462 407 P HA -0.253 nan 4.420 nan 0.000 0.218 407 P C 1.194 178.523 177.300 0.048 0.000 1.152 407 P CA 1.765 64.905 63.100 0.066 0.000 0.857 407 P CB 0.009 31.750 31.700 0.070 0.000 0.787 408 K N -0.735 119.685 120.400 0.033 0.000 2.442 408 K HA -0.078 4.229 4.320 -0.021 0.000 0.198 408 K C 1.970 178.576 176.600 0.009 0.000 1.042 408 K CA 1.431 57.732 56.287 0.023 0.000 0.958 408 K CB -1.627 30.884 32.500 0.019 0.000 0.766 408 K HN 0.168 nan 8.250 nan 0.000 0.474 409 E N 0.266 120.469 120.200 0.005 0.000 2.107 409 E HA 0.123 4.460 4.350 -0.021 0.000 0.191 409 E C 0.684 177.271 176.600 -0.023 0.000 0.982 409 E CA 0.852 57.251 56.400 -0.002 0.000 0.809 409 E CB -0.396 29.308 29.700 0.006 0.000 0.756 409 E HN 0.762 nan 8.360 nan 0.000 0.459 410 I N 2.065 122.599 120.570 -0.059 0.000 2.416 410 I HA 0.177 4.335 4.170 -0.021 0.000 0.288 410 I C 0.069 176.131 176.117 -0.092 0.000 1.051 410 I CA 0.238 61.457 61.300 -0.135 0.000 1.375 410 I CB 0.925 38.704 38.000 -0.369 0.000 1.407 410 I HN 0.071 nan 8.210 nan 0.000 0.516 411 D N 8.519 128.882 120.400 -0.061 0.000 3.018 411 D HA 0.358 4.985 4.640 -0.021 0.000 0.331 411 D C -0.272 176.018 176.300 -0.018 0.000 1.334 411 D CA 0.124 54.112 54.000 -0.020 0.000 0.900 411 D CB 0.801 41.597 40.800 -0.006 0.000 1.059 411 D HN 0.351 nan 8.370 nan 0.000 0.498 412 I N 1.700 122.252 120.570 -0.029 0.000 2.537 412 I HA 0.195 4.352 4.170 -0.021 0.000 0.276 412 I C -2.464 173.672 176.117 0.032 0.000 1.063 412 I CA -1.951 59.332 61.300 -0.028 0.000 1.144 412 I CB 1.877 39.803 38.000 -0.122 0.000 1.252 412 I HN -0.325 nan 8.210 nan 0.000 0.480 413 P HA 0.015 nan 4.420 nan 0.000 0.260 413 P C 0.003 177.274 177.300 -0.048 0.000 1.172 413 P CA 0.382 63.478 63.100 -0.007 0.000 0.760 413 P CB 0.279 31.972 31.700 -0.010 0.000 0.773 414 R N 0.777 121.210 120.500 -0.111 0.000 3.854 414 R HA -0.204 4.124 4.340 -0.021 0.000 0.352 414 R C 1.554 177.731 176.300 -0.204 0.000 1.156 414 R CA 0.812 56.820 56.100 -0.153 0.000 0.917 414 R CB -2.404 27.848 30.300 -0.080 0.000 1.471 414 R HN 0.776 nan 8.270 nan 0.000 0.521 415 H N -1.198 117.705 119.070 -0.279 0.000 2.456 415 H HA -0.022 4.521 4.556 -0.021 0.000 0.296 415 H C 1.830 177.005 175.328 -0.254 0.000 1.079 415 H CA 1.447 57.169 56.048 -0.543 0.000 1.322 415 H CB -0.215 28.936 29.762 -1.018 0.000 1.388 415 H HN 0.350 nan 8.280 nan 0.000 0.538 416 G N 1.405 109.812 108.800 -0.655 0.000 2.450 416 G HA2 -0.367 3.581 3.960 -0.021 0.000 0.220 416 G HA3 -0.367 3.581 3.960 -0.021 0.000 0.220 416 G C 1.980 176.801 174.900 -0.133 0.000 1.130 416 G CA 2.000 46.886 45.100 -0.356 0.000 0.760 416 G HN 0.664 nan 8.290 nan 0.000 0.557 417 T N -1.153 113.333 114.554 -0.113 0.000 2.881 417 T HA -0.005 4.333 4.350 -0.021 0.000 0.270 417 T C 1.890 176.596 174.700 0.010 0.000 1.068 417 T CA 1.267 63.339 62.100 -0.046 0.000 1.131 417 T CB -0.063 68.783 68.868 -0.038 0.000 0.871 417 T HN 0.165 nan 8.240 nan 0.000 0.479 418 K N 1.465 121.909 120.400 0.074 0.000 2.397 418 K HA 0.285 4.592 4.320 -0.021 0.000 0.202 418 K C -0.341 176.369 176.600 0.183 0.000 1.022 418 K CA -0.141 56.241 56.287 0.159 0.000 1.141 418 K CB 0.217 32.902 32.500 0.309 0.000 0.857 418 K HN 0.392 nan 8.250 nan 0.000 0.514 419 N N 0.996 119.775 118.700 0.133 0.000 2.372 419 N HA 0.168 4.896 4.740 -0.021 0.000 0.291 419 N C 0.719 176.240 175.510 0.018 0.000 1.024 419 N CA -0.242 52.883 53.050 0.124 0.000 0.873 419 N CB 2.132 40.719 38.487 0.166 0.000 1.206 419 N HN -0.021 nan 8.380 nan 0.000 0.486 420 R N 1.668 122.166 120.500 -0.003 0.000 2.093 420 R HA 0.064 4.391 4.340 -0.021 0.000 0.224 420 R C -0.372 175.673 176.300 -0.426 0.000 1.101 420 R CA 1.183 57.168 56.100 -0.193 0.000 0.979 420 R CB 0.230 30.444 30.300 -0.142 0.000 0.877 420 R HN 0.508 nan 8.270 nan 0.000 0.441 421 Y N 0.100 120.407 120.300 0.013 0.000 2.350 421 Y HA 0.298 4.836 4.550 -0.020 0.000 0.338 421 Y C 0.338 176.237 175.900 -0.001 0.000 0.961 421 Y CA -1.097 57.002 58.100 -0.002 0.000 1.100 421 Y CB 1.946 40.401 38.460 -0.008 0.000 1.179 421 Y HN -0.273 nan 8.280 nan 0.000 0.454 422 K N 0.470 120.923 120.400 0.089 0.000 2.365 422 K HA -0.036 4.272 4.320 -0.021 0.000 0.199 422 K C 1.330 177.959 176.600 0.049 0.000 1.045 422 K CA 1.224 57.538 56.287 0.044 0.000 0.962 422 K CB -0.236 32.262 32.500 -0.004 0.000 0.759 422 K HN 0.827 nan 8.250 nan 0.000 0.469 423 T N -1.983 112.584 114.554 0.022 0.000 3.023 423 T HA 0.206 4.544 4.350 -0.021 0.000 0.253 423 T C 0.650 175.280 174.700 -0.116 0.000 1.038 423 T CA -0.362 61.699 62.100 -0.066 0.000 0.962 423 T CB 0.170 68.944 68.868 -0.157 0.000 1.018 423 T HN -0.184 nan 8.240 nan 0.000 0.521 424 I N 3.287 123.856 120.570 -0.003 0.000 2.282 424 I HA 0.467 4.624 4.170 -0.021 0.000 0.290 424 I C -0.330 175.867 176.117 0.132 0.000 1.090 424 I CA -1.070 60.258 61.300 0.047 0.000 1.231 424 I CB -0.107 37.930 38.000 0.061 0.000 1.434 424 I HN 0.264 nan 8.210 nan 0.000 0.487 425 L N 7.685 128.995 121.223 0.145 0.000 2.341 425 L HA 0.600 4.927 4.340 -0.021 0.000 0.267 425 L C -2.334 174.617 176.870 0.135 0.000 1.009 425 L CA -1.920 53.018 54.840 0.163 0.000 0.819 425 L CB 2.410 44.554 42.059 0.142 0.000 1.323 425 L HN 0.279 nan 8.230 nan 0.000 0.425 426 P HA 0.126 nan 4.420 nan 0.000 0.282 426 P C -1.244 176.089 177.300 0.055 0.000 1.262 426 P CA -0.494 62.639 63.100 0.054 0.000 0.773 426 P CB 0.397 32.089 31.700 -0.014 0.000 0.879 427 N N 5.582 124.310 118.700 0.047 0.000 2.411 427 N HA -0.008 4.719 4.740 -0.021 0.000 0.265 427 N C -1.484 174.045 175.510 0.032 0.000 1.266 427 N CA -0.697 52.376 53.050 0.039 0.000 0.889 427 N CB -0.451 38.055 38.487 0.033 0.000 1.069 427 N HN 0.332 nan 8.380 nan 0.000 0.476 428 P HA -0.132 nan 4.420 nan 0.000 0.218 428 P C 1.165 178.488 177.300 0.039 0.000 1.148 428 P CA 0.708 63.827 63.100 0.032 0.000 0.822 428 P CB 0.298 32.010 31.700 0.020 0.000 0.784 429 L N -0.893 120.352 121.223 0.037 0.000 2.362 429 L HA -0.027 4.301 4.340 -0.021 0.000 0.219 429 L C 2.052 178.964 176.870 0.071 0.000 1.134 429 L CA 2.010 56.877 54.840 0.044 0.000 0.807 429 L CB -1.993 40.085 42.059 0.031 0.000 0.927 429 L HN 0.314 nan 8.230 nan 0.000 0.447 430 S N -1.668 114.078 115.700 0.077 0.000 2.701 430 S HA 0.158 4.615 4.470 -0.021 0.000 0.242 430 S C 0.689 175.342 174.600 0.088 0.000 1.025 430 S CA -0.697 57.582 58.200 0.132 0.000 1.016 430 S CB -0.126 63.137 63.200 0.105 0.000 0.977 430 S HN 0.709 nan 8.310 nan 0.000 0.546 431 R N 1.002 121.515 120.500 0.021 0.000 2.594 431 R HA 0.497 4.824 4.340 -0.021 0.000 0.272 431 R C -0.806 175.383 176.300 -0.184 0.000 1.074 431 R CA -0.493 55.550 56.100 -0.095 0.000 1.105 431 R CB 0.382 30.648 30.300 -0.056 0.000 1.008 431 R HN 0.050 nan 8.270 nan 0.000 0.472 432 V N 3.436 123.110 119.914 -0.400 0.000 2.455 432 V HA 0.073 4.180 4.120 -0.021 0.000 0.273 432 V C -0.010 175.962 176.094 -0.204 0.000 1.045 432 V CA -0.475 61.526 62.300 -0.498 0.000 0.976 432 V CB 0.768 32.232 31.823 -0.599 0.000 0.993 432 V HN 0.798 nan 8.190 nan 0.000 0.475 433 C N 7.027 126.295 119.300 -0.053 0.000 2.239 433 C HA 0.489 4.936 4.460 -0.021 0.000 0.325 433 C C 0.477 175.476 174.990 0.014 0.000 1.231 433 C CA -1.060 57.960 59.018 0.002 0.000 1.652 433 C CB -0.437 27.337 27.740 0.056 0.000 2.284 433 C HN 0.734 nan 8.230 nan 0.000 0.499 434 L N 3.527 124.751 121.223 0.002 0.000 2.483 434 L HA 0.245 4.573 4.340 -0.021 0.000 0.276 434 L C 0.958 177.858 176.870 0.051 0.000 1.213 434 L CA 0.532 55.388 54.840 0.025 0.000 0.843 434 L CB 0.246 42.321 42.059 0.027 0.000 1.107 434 L HN 0.617 nan 8.230 nan 0.000 0.487 435 R N 2.647 123.186 120.500 0.066 0.000 3.057 435 R HA 0.285 4.612 4.340 -0.021 0.000 0.291 435 R C -2.246 174.098 176.300 0.073 0.000 1.394 435 R CA -1.450 54.691 56.100 0.068 0.000 1.630 435 R CB 0.285 30.627 30.300 0.070 0.000 1.268 435 R HN 0.454 nan 8.270 nan 0.000 0.621 436 P HA 0.113 nan 4.420 nan 0.000 0.274 436 P C -0.441 176.889 177.300 0.052 0.000 1.246 436 P CA -0.426 62.710 63.100 0.060 0.000 0.795 436 P CB 1.034 32.767 31.700 0.055 0.000 1.006 437 K N 0.778 121.205 120.400 0.045 0.000 2.156 437 K HA 0.290 4.598 4.320 -0.021 0.000 0.254 437 K C 0.371 176.990 176.600 0.032 0.000 0.950 437 K CA -0.621 55.688 56.287 0.038 0.000 0.849 437 K CB 0.187 32.709 32.500 0.037 0.000 1.100 437 K HN 0.673 nan 8.250 nan 0.000 0.434 438 N N -1.189 117.528 118.700 0.029 0.000 2.741 438 N HA -0.157 4.571 4.740 -0.021 0.000 0.251 438 N C -0.227 175.298 175.510 0.024 0.000 1.112 438 N CA 1.180 54.244 53.050 0.024 0.000 0.750 438 N CB -1.749 36.751 38.487 0.020 0.000 1.119 438 N HN 0.557 nan 8.380 nan 0.000 0.561 439 V N -3.139 116.792 119.914 0.028 0.000 2.769 439 V HA 0.790 4.898 4.120 -0.021 0.000 0.312 439 V C 1.452 177.563 176.094 0.028 0.000 1.058 439 V CA 0.151 62.469 62.300 0.029 0.000 0.952 439 V CB 1.901 33.745 31.823 0.034 0.000 1.019 439 V HN 0.209 nan 8.190 nan 0.000 0.445 440 T N -1.886 112.683 114.554 0.026 0.000 2.985 440 T HA 0.164 4.502 4.350 -0.021 0.000 0.254 440 T C 0.317 175.033 174.700 0.026 0.000 1.021 440 T CA 0.441 62.556 62.100 0.024 0.000 0.957 440 T CB -0.280 68.600 68.868 0.019 0.000 1.047 440 T HN 0.944 nan 8.240 nan 0.000 0.511 441 D N 1.957 122.375 120.400 0.029 0.000 2.225 441 D HA 0.217 4.844 4.640 -0.021 0.000 0.249 441 D C 1.204 177.529 176.300 0.041 0.000 1.052 441 D CA -0.123 53.895 54.000 0.031 0.000 0.909 441 D CB 1.999 42.816 40.800 0.028 0.000 1.186 441 D HN 0.219 nan 8.370 nan 0.000 0.431 442 S N 1.594 117.318 115.700 0.040 0.000 2.402 442 S HA -0.211 4.246 4.470 -0.021 0.000 0.229 442 S C 1.935 176.583 174.600 0.080 0.000 1.021 442 S CA 0.259 58.492 58.200 0.055 0.000 0.974 442 S CB -0.475 62.751 63.200 0.042 0.000 0.800 442 S HN 0.460 nan 8.310 nan 0.000 0.484 443 L N 2.392 123.653 121.223 0.063 0.000 2.127 443 L HA 0.011 4.339 4.340 -0.021 0.000 0.211 443 L C 2.224 179.171 176.870 0.128 0.000 1.089 443 L CA 1.591 56.483 54.840 0.086 0.000 0.757 443 L CB -1.025 41.059 42.059 0.043 0.000 0.899 443 L HN 0.285 nan 8.230 nan 0.000 0.434 444 S N -1.449 114.306 115.700 0.092 0.000 2.474 444 S HA -0.126 4.332 4.470 -0.021 0.000 0.235 444 S C 1.691 176.346 174.600 0.092 0.000 0.997 444 S CA 1.281 59.532 58.200 0.085 0.000 0.949 444 S CB -0.585 62.652 63.200 0.062 0.000 0.766 444 S HN 0.790 nan 8.310 nan 0.000 0.517 445 T N -2.040 112.578 114.554 0.107 0.000 3.086 445 T HA 0.175 4.513 4.350 -0.021 0.000 0.250 445 T C 0.144 174.908 174.700 0.107 0.000 1.074 445 T CA -0.407 61.749 62.100 0.092 0.000 0.988 445 T CB -0.330 68.587 68.868 0.082 0.000 0.988 445 T HN 0.289 nan 8.240 nan 0.000 0.530 446 Y N 1.450 121.762 120.300 0.020 0.000 2.316 446 Y HA 0.643 5.181 4.550 -0.020 0.000 0.331 446 Y C -0.544 175.362 175.900 0.010 0.000 1.083 446 Y CA -1.947 56.163 58.100 0.015 0.000 1.206 446 Y CB 0.636 39.119 38.460 0.038 0.000 1.195 446 Y HN 0.302 nan 8.280 nan 0.000 0.497 447 I N 6.011 126.148 120.570 -0.721 0.000 2.722 447 I HA 0.290 4.448 4.170 -0.021 0.000 0.295 447 I C -1.223 174.393 176.117 -0.836 0.000 1.161 447 I CA -0.869 60.066 61.300 -0.608 0.000 1.032 447 I CB 1.552 39.382 38.000 -0.284 0.000 1.244 447 I HN 0.628 nan 8.210 nan 0.000 0.421 448 N N 6.185 124.565 118.700 -0.533 0.000 2.498 448 N HA 0.503 5.231 4.740 -0.021 0.000 0.277 448 N C -1.225 174.173 175.510 -0.186 0.000 1.208 448 N CA 0.345 53.229 53.050 -0.276 0.000 1.029 448 N CB 0.160 38.631 38.487 -0.028 0.000 1.403 448 N HN 0.697 nan 8.380 nan 0.000 0.500 449 A N 3.075 125.762 122.820 -0.221 0.000 2.565 449 A HA 0.507 4.815 4.320 -0.021 0.000 0.298 449 A C -1.288 176.161 177.584 -0.225 0.000 1.062 449 A CA -0.909 51.011 52.037 -0.194 0.000 0.723 449 A CB 0.810 19.666 19.000 -0.240 0.000 1.282 449 A HN 0.600 nan 8.150 nan 0.000 0.400 450 N N 0.036 118.632 118.700 -0.173 0.000 2.229 450 N HA 0.608 5.336 4.740 -0.021 0.000 0.298 450 N C -1.364 174.061 175.510 -0.142 0.000 1.114 450 N CA -0.479 52.475 53.050 -0.160 0.000 0.776 450 N CB 1.268 39.734 38.487 -0.035 0.000 1.501 450 N HN 0.612 nan 8.380 nan 0.000 0.474 451 Y N 1.046 121.353 120.300 0.012 0.000 2.411 451 Y HA 0.271 4.808 4.550 -0.021 0.000 0.333 451 Y C 0.266 176.197 175.900 0.053 0.000 1.186 451 Y CA -0.257 57.861 58.100 0.031 0.000 1.381 451 Y CB 0.594 39.061 38.460 0.013 0.000 1.273 451 Y HN 0.156 nan 8.280 nan 0.000 0.546 452 I N 3.641 124.371 120.570 0.268 0.000 2.436 452 I HA 0.341 4.499 4.170 -0.021 0.000 0.289 452 I C -0.127 176.124 176.117 0.224 0.000 1.010 452 I CA -1.156 60.270 61.300 0.210 0.000 1.098 452 I CB 1.686 39.812 38.000 0.211 0.000 1.266 452 I HN 0.621 nan 8.210 nan 0.000 0.434 453 R N 2.716 123.305 120.500 0.147 0.000 2.594 453 R HA 0.479 4.806 4.340 -0.021 0.000 0.272 453 R C 0.719 177.119 176.300 0.165 0.000 1.074 453 R CA -0.130 56.038 56.100 0.113 0.000 1.105 453 R CB 0.972 31.303 30.300 0.053 0.000 1.008 453 R HN 0.855 nan 8.270 nan 0.000 0.472 454 G N 0.947 109.837 108.800 0.150 0.000 2.641 454 G HA2 0.047 3.995 3.960 -0.021 0.000 0.239 454 G HA3 0.047 3.995 3.960 -0.021 0.000 0.239 454 G C -1.137 173.857 174.900 0.157 0.000 1.402 454 G CA -0.465 44.764 45.100 0.216 0.000 1.046 454 G HN 0.550 nan 8.290 nan 0.000 0.565 455 Y N 0.209 120.539 120.300 0.050 0.000 2.712 455 Y HA 0.209 4.748 4.550 -0.017 0.000 0.333 455 Y C 1.332 177.233 175.900 0.001 0.000 1.225 455 Y CA 1.031 59.138 58.100 0.011 0.000 1.499 455 Y CB 0.486 38.943 38.460 -0.005 0.000 1.288 455 Y HN 0.618 nan 8.280 nan 0.000 0.575 456 S N 2.376 117.651 115.700 -0.708 0.000 3.261 456 S HA -0.233 4.225 4.470 -0.021 0.000 0.287 456 S C 0.944 175.409 174.600 -0.225 0.000 1.281 456 S CA 1.386 59.270 58.200 -0.527 0.000 1.053 456 S CB -2.014 60.861 63.200 -0.541 0.000 1.251 456 S HN 2.176 nan 8.310 nan 0.000 0.659 457 G N 0.370 109.091 108.800 -0.132 0.000 2.143 457 G HA2 -0.338 3.610 3.960 -0.021 0.000 0.249 457 G HA3 -0.338 3.610 3.960 -0.021 0.000 0.249 457 G C -0.126 174.745 174.900 -0.049 0.000 0.981 457 G CA 0.703 45.763 45.100 -0.067 0.000 0.665 457 G HN 0.927 nan 8.290 nan 0.000 0.528 458 K N 1.796 122.168 120.400 -0.046 0.000 2.405 458 K HA 0.371 4.679 4.320 -0.021 0.000 0.276 458 K C 0.782 177.369 176.600 -0.021 0.000 1.099 458 K CA 0.557 56.824 56.287 -0.034 0.000 1.120 458 K CB 0.062 32.553 32.500 -0.015 0.000 0.877 458 K HN 0.289 nan 8.250 nan 0.000 0.472 459 E N 4.718 124.891 120.200 -0.045 0.000 2.442 459 E HA -0.022 4.316 4.350 -0.021 0.000 0.262 459 E C -0.154 176.403 176.600 -0.071 0.000 1.004 459 E CA 0.226 56.590 56.400 -0.060 0.000 0.928 459 E CB 0.343 29.983 29.700 -0.100 0.000 0.937 459 E HN 0.655 nan 8.360 nan 0.000 0.446 460 K N -0.953 119.416 120.400 -0.051 0.000 3.035 460 K HA -0.320 3.988 4.320 -0.021 0.000 0.262 460 K C 1.130 177.715 176.600 -0.026 0.000 1.024 460 K CA 0.510 56.781 56.287 -0.027 0.000 0.748 460 K CB -2.041 30.343 32.500 -0.193 0.000 1.247 460 K HN 0.597 nan 8.250 nan 0.000 0.482 461 A N 0.005 122.812 122.820 -0.022 0.000 1.930 461 A HA 0.124 4.432 4.320 -0.021 0.000 0.217 461 A C 0.612 177.906 177.584 -0.484 0.000 1.175 461 A CA 1.086 52.991 52.037 -0.220 0.000 0.627 461 A CB 0.015 18.944 19.000 -0.119 0.000 0.815 461 A HN 0.300 nan 8.150 nan 0.000 0.443 462 F N -2.347 117.650 119.950 0.077 0.000 2.629 462 F HA 0.654 5.168 4.527 -0.021 0.000 0.316 462 F C -0.401 175.460 175.800 0.100 0.000 1.081 462 F CA -0.930 57.122 58.000 0.086 0.000 0.954 462 F CB 1.625 40.677 39.000 0.086 0.000 1.337 462 F HN -0.184 nan 8.300 nan 0.000 0.474 463 I N 1.690 122.426 120.570 0.276 0.000 2.406 463 I HA 0.598 4.756 4.170 -0.021 0.000 0.290 463 I C -0.655 175.537 176.117 0.126 0.000 0.999 463 I CA -0.797 60.580 61.300 0.129 0.000 1.124 463 I CB 1.734 39.733 38.000 -0.002 0.000 1.289 463 I HN 0.674 nan 8.210 nan 0.000 0.441 464 A N 4.590 127.455 122.820 0.074 0.000 2.274 464 A HA 0.757 5.064 4.320 -0.021 0.000 0.309 464 A C -0.237 177.360 177.584 0.021 0.000 1.226 464 A CA -0.265 51.803 52.037 0.052 0.000 0.853 464 A CB 1.139 20.159 19.000 0.032 0.000 1.146 464 A HN 0.647 nan 8.150 nan 0.000 0.518 465 T N 0.934 115.520 114.554 0.052 0.000 2.841 465 T HA 0.508 4.846 4.350 -0.021 0.000 0.296 465 T C -0.421 174.308 174.700 0.048 0.000 1.166 465 T CA -0.542 61.571 62.100 0.022 0.000 1.007 465 T CB 1.193 70.061 68.868 0.000 0.000 1.253 465 T HN 0.884 nan 8.240 nan 0.000 0.511 466 Q N 1.064 120.866 119.800 0.003 0.000 2.382 466 Q HA 0.579 4.906 4.340 -0.021 0.000 0.229 466 Q C 0.582 176.501 176.000 -0.135 0.000 1.006 466 Q CA -0.816 54.997 55.803 0.017 0.000 0.916 466 Q CB 0.157 28.931 28.738 0.060 0.000 1.235 466 Q HN 0.757 nan 8.270 nan 0.000 0.512 467 G N 1.894 110.650 108.800 -0.075 0.000 2.313 467 G HA2 0.261 4.209 3.960 -0.021 0.000 0.250 467 G HA3 0.261 4.209 3.960 -0.021 0.000 0.250 467 G C -2.361 172.353 174.900 -0.310 0.000 1.281 467 G CA -0.923 44.036 45.100 -0.236 0.000 0.917 467 G HN 0.463 nan 8.290 nan 0.000 0.501 468 P HA 0.020 nan 4.420 nan 0.000 0.265 468 P C 0.232 177.411 177.300 -0.201 0.000 1.187 468 P CA 0.519 63.353 63.100 -0.444 0.000 0.766 468 P CB 0.546 31.778 31.700 -0.780 0.000 0.820 469 M N 2.471 121.997 119.600 -0.123 0.000 2.513 469 M HA 0.322 4.790 4.480 -0.021 0.000 0.291 469 M C 1.795 178.074 176.300 -0.034 0.000 1.190 469 M CA -0.606 54.655 55.300 -0.065 0.000 0.960 469 M CB 0.702 33.272 32.600 -0.050 0.000 1.517 469 M HN 0.265 nan 8.290 nan 0.000 0.499 470 I N 1.762 122.324 120.570 -0.014 0.000 2.208 470 I HA -0.318 3.839 4.170 -0.021 0.000 0.245 470 I C 1.907 178.042 176.117 0.029 0.000 1.097 470 I CA 1.653 62.960 61.300 0.011 0.000 1.363 470 I CB -0.098 37.904 38.000 0.003 0.000 1.051 470 I HN 0.834 nan 8.210 nan 0.000 0.413 471 N N -0.368 118.343 118.700 0.019 0.000 2.383 471 N HA -0.077 4.651 4.740 -0.021 0.000 0.192 471 N C 0.992 176.527 175.510 0.043 0.000 1.141 471 N CA 1.109 54.178 53.050 0.032 0.000 0.851 471 N CB -0.209 38.291 38.487 0.021 0.000 0.976 471 N HN 0.442 nan 8.380 nan 0.000 0.465 472 T N -4.269 110.304 114.554 0.031 0.000 3.209 472 T HA 0.238 4.576 4.350 -0.021 0.000 0.295 472 T C 1.242 175.961 174.700 0.032 0.000 0.977 472 T CA -0.215 61.903 62.100 0.030 0.000 0.922 472 T CB -0.301 68.566 68.868 -0.001 0.000 1.152 472 T HN -0.146 nan 8.240 nan 0.000 0.527 473 V N 2.143 122.099 119.914 0.070 0.000 2.358 473 V HA -0.088 4.019 4.120 -0.021 0.000 0.246 473 V C 2.419 178.688 176.094 0.292 0.000 1.047 473 V CA 2.173 64.545 62.300 0.119 0.000 1.035 473 V CB -0.408 31.556 31.823 0.234 0.000 0.658 473 V HN 0.496 nan 8.190 nan 0.000 0.452 474 D N 0.016 120.608 120.400 0.319 0.000 2.144 474 D HA -0.149 4.479 4.640 -0.021 0.000 0.199 474 D C 1.871 178.323 176.300 0.253 0.000 0.984 474 D CA 1.290 55.503 54.000 0.356 0.000 0.834 474 D CB -0.412 40.538 40.800 0.249 0.000 0.955 474 D HN 0.406 nan 8.370 nan 0.000 0.465 475 D N 0.152 120.646 120.400 0.158 0.000 2.116 475 D HA -0.175 4.452 4.640 -0.021 0.000 0.193 475 D C 1.816 178.145 176.300 0.049 0.000 0.998 475 D CA 0.514 54.567 54.000 0.089 0.000 0.836 475 D CB -0.621 40.210 40.800 0.051 0.000 0.951 475 D HN 0.196 nan 8.370 nan 0.000 0.449 476 F N -0.107 119.754 119.950 -0.149 0.000 2.069 476 F HA -0.201 4.313 4.527 -0.021 0.000 0.298 476 F C 2.069 177.717 175.800 -0.254 0.000 1.113 476 F CA 1.645 59.441 58.000 -0.339 0.000 1.214 476 F CB -0.552 38.052 39.000 -0.660 0.000 0.978 476 F HN -0.000 nan 8.300 nan 0.000 0.474 477 W N 0.138 121.465 121.300 0.044 0.000 2.436 477 W HA -0.134 4.514 4.660 -0.021 0.000 0.284 477 W C 2.603 179.147 176.519 0.040 0.000 1.225 477 W CA 0.814 58.168 57.345 0.015 0.000 1.271 477 W CB -0.713 28.812 29.460 0.109 0.000 1.114 477 W HN 0.101 nan 8.180 nan 0.000 0.559 478 Q N 0.958 120.914 119.800 0.259 0.000 2.112 478 Q HA -0.276 4.051 4.340 -0.021 0.000 0.206 478 Q C 2.110 178.199 176.000 0.147 0.000 0.987 478 Q CA 2.403 58.325 55.803 0.200 0.000 0.858 478 Q CB -0.792 28.026 28.738 0.134 0.000 0.905 478 Q HN 0.406 nan 8.270 nan 0.000 0.420 479 M N -1.165 118.425 119.600 -0.016 0.000 2.086 479 M HA -0.157 4.311 4.480 -0.021 0.000 0.261 479 M C 1.798 178.030 176.300 -0.112 0.000 1.067 479 M CA 1.668 56.900 55.300 -0.113 0.000 1.116 479 M CB -0.067 32.371 32.600 -0.271 0.000 1.348 479 M HN 0.187 nan 8.290 nan 0.000 0.407 480 V N 0.170 119.968 119.914 -0.194 0.000 2.295 480 V HA -0.328 3.780 4.120 -0.021 0.000 0.246 480 V C 2.138 178.291 176.094 0.099 0.000 1.049 480 V CA 2.298 64.541 62.300 -0.095 0.000 1.024 480 V CB -1.194 30.582 31.823 -0.078 0.000 0.648 480 V HN 0.772 nan 8.190 nan 0.000 0.447 481 W N 1.695 123.034 121.300 0.065 0.000 2.332 481 W HA -0.332 4.316 4.660 -0.021 0.000 0.321 481 W C 2.682 179.220 176.519 0.032 0.000 1.219 481 W CA 2.556 59.945 57.345 0.072 0.000 1.277 481 W CB -0.448 29.068 29.460 0.093 0.000 1.161 481 W HN 0.538 nan 8.180 nan 0.000 0.476 482 Q N -0.273 119.576 119.800 0.081 0.000 2.170 482 Q HA -0.204 4.123 4.340 -0.021 0.000 0.203 482 Q C 1.506 177.450 176.000 -0.094 0.000 0.976 482 Q CA 1.783 57.579 55.803 -0.011 0.000 0.858 482 Q CB -0.625 28.189 28.738 0.126 0.000 0.907 482 Q HN 0.169 nan 8.270 nan 0.000 0.433 483 E N 0.768 120.929 120.200 -0.065 0.000 2.442 483 E HA -0.047 4.291 4.350 -0.021 0.000 0.195 483 E C -0.176 176.367 176.600 -0.096 0.000 1.030 483 E CA 0.683 57.059 56.400 -0.039 0.000 0.869 483 E CB 0.054 29.767 29.700 0.022 0.000 0.857 483 E HN 0.472 nan 8.360 nan 0.000 0.505 484 D N 0.789 121.085 120.400 -0.173 0.000 2.746 484 D HA -0.137 4.491 4.640 -0.021 0.000 0.236 484 D C -1.054 175.198 176.300 -0.080 0.000 1.129 484 D CA 0.394 54.283 54.000 -0.184 0.000 0.691 484 D CB -1.327 39.355 40.800 -0.198 0.000 1.077 484 D HN -0.117 nan 8.370 nan 0.000 0.432 485 S N 0.782 116.459 115.700 -0.040 0.000 2.531 485 S HA 0.269 4.727 4.470 -0.021 0.000 0.279 485 S C -1.100 173.527 174.600 0.045 0.000 1.305 485 S CA -0.531 57.669 58.200 -0.001 0.000 1.058 485 S CB 1.477 64.675 63.200 -0.004 0.000 0.899 485 S HN 0.283 nan 8.310 nan 0.000 0.493 486 P HA 0.139 nan 4.420 nan 0.000 0.239 486 P C -0.281 177.101 177.300 0.136 0.000 1.188 486 P CA 0.429 63.583 63.100 0.090 0.000 0.794 486 P CB 0.273 32.009 31.700 0.060 0.000 0.937 487 V N 0.667 120.661 119.914 0.134 0.000 2.808 487 V HA 0.373 4.480 4.120 -0.021 0.000 0.308 487 V C -0.284 175.909 176.094 0.164 0.000 1.099 487 V CA -0.703 61.707 62.300 0.184 0.000 0.920 487 V CB 2.743 34.681 31.823 0.191 0.000 1.014 487 V HN -0.190 nan 8.190 nan 0.000 0.425 488 I N 3.671 124.357 120.570 0.193 0.000 2.433 488 I HA 0.573 4.730 4.170 -0.021 0.000 0.292 488 I C -0.737 175.370 176.117 -0.016 0.000 1.001 488 I CA -0.914 60.476 61.300 0.150 0.000 1.119 488 I CB 2.138 40.346 38.000 0.348 0.000 1.289 488 I HN 0.273 nan 8.210 nan 0.000 0.438 489 V N 6.905 126.734 119.914 -0.142 0.000 2.350 489 V HA 0.370 4.478 4.120 -0.021 0.000 0.285 489 V C -0.138 175.668 176.094 -0.481 0.000 1.014 489 V CA -0.477 61.603 62.300 -0.367 0.000 0.831 489 V CB 1.497 32.905 31.823 -0.691 0.000 1.000 489 V HN 0.709 nan 8.190 nan 0.000 0.433 490 M N 6.935 126.245 119.600 -0.483 0.000 2.061 490 M HA 0.572 5.040 4.480 -0.021 0.000 0.346 490 M C -0.987 175.231 176.300 -0.136 0.000 1.112 490 M CA -0.272 54.704 55.300 -0.540 0.000 1.021 490 M CB 0.607 32.946 32.600 -0.435 0.000 1.530 490 M HN 0.577 nan 8.290 nan 0.000 0.437 491 I N 4.544 125.011 120.570 -0.171 0.000 2.578 491 I HA 0.341 4.499 4.170 -0.021 0.000 0.284 491 I C -0.311 175.856 176.117 0.084 0.000 1.156 491 I CA -0.186 61.134 61.300 0.033 0.000 1.165 491 I CB 0.730 38.645 38.000 -0.142 0.000 1.567 491 I HN 0.668 nan 8.210 nan 0.000 0.546 492 T N 2.398 117.111 114.554 0.266 0.000 3.289 492 T HA 0.240 4.577 4.350 -0.021 0.000 0.370 492 T C -0.851 174.133 174.700 0.472 0.000 1.546 492 T CA -0.782 61.482 62.100 0.272 0.000 1.144 492 T CB 1.172 70.161 68.868 0.201 0.000 1.379 492 T HN 0.298 nan 8.240 nan 0.000 0.478 493 K N 3.224 123.836 120.400 0.355 0.000 2.219 493 K HA 0.376 4.684 4.320 -0.021 0.000 0.258 493 K C 1.498 178.324 176.600 0.377 0.000 1.008 493 K CA -0.561 55.962 56.287 0.395 0.000 0.928 493 K CB 0.627 33.250 32.500 0.205 0.000 0.983 493 K HN 0.449 nan 8.250 nan 0.000 0.484 494 L N 0.644 122.112 121.223 0.408 0.000 2.046 494 L HA -0.105 4.223 4.340 -0.021 0.000 0.208 494 L C 1.063 178.034 176.870 0.168 0.000 1.077 494 L CA 1.326 56.323 54.840 0.261 0.000 0.747 494 L CB -0.255 41.934 42.059 0.218 0.000 0.896 494 L HN 0.528 nan 8.230 nan 0.000 0.432 495 K N 0.569 121.059 120.400 0.151 0.000 2.345 495 K HA 0.331 4.639 4.320 -0.021 0.000 0.255 495 K C -0.955 175.700 176.600 0.092 0.000 0.934 495 K CA -0.266 56.082 56.287 0.101 0.000 0.801 495 K CB 1.456 34.001 32.500 0.075 0.000 1.137 495 K HN -0.019 nan 8.250 nan 0.000 0.424 496 E N 4.220 124.464 120.200 0.074 0.000 3.132 496 E HA 0.111 4.449 4.350 -0.021 0.000 0.241 496 E C -0.658 175.954 176.600 0.021 0.000 1.196 496 E CA -0.327 56.099 56.400 0.043 0.000 0.869 496 E CB 1.161 30.886 29.700 0.042 0.000 1.387 496 E HN 0.630 nan 8.360 nan 0.000 0.393 497 K N -0.336 120.077 120.400 0.021 0.000 10.062 497 K HA -0.210 4.098 4.320 -0.021 0.000 0.515 497 K C 0.310 176.930 176.600 0.034 0.000 0.373 497 K CA 1.805 58.105 56.287 0.021 0.000 1.953 497 K CB -0.929 31.577 32.500 0.010 0.000 0.729 497 K HN 0.332 nan 8.250 nan 0.000 1.124 498 N N 1.592 120.320 118.700 0.046 0.000 2.463 498 N HA 0.064 4.791 4.740 -0.021 0.000 0.270 498 N C -0.558 174.984 175.510 0.054 0.000 1.205 498 N CA -0.231 52.849 53.050 0.051 0.000 0.974 498 N CB 0.800 39.330 38.487 0.073 0.000 1.197 498 N HN 0.286 nan 8.380 nan 0.000 0.504 499 E N 1.094 121.317 120.200 0.038 0.000 2.324 499 E HA -0.034 4.304 4.350 -0.021 0.000 0.271 499 E C -0.069 176.564 176.600 0.054 0.000 1.028 499 E CA 0.010 56.434 56.400 0.040 0.000 0.890 499 E CB 0.465 30.172 29.700 0.012 0.000 1.004 499 E HN 0.280 nan 8.360 nan 0.000 0.431 500 K N 2.558 123.013 120.400 0.091 0.000 2.387 500 K HA 0.152 4.460 4.320 -0.021 0.000 0.197 500 K C 0.286 176.960 176.600 0.123 0.000 1.127 500 K CA 0.103 56.470 56.287 0.133 0.000 0.950 500 K CB 0.326 32.920 32.500 0.156 0.000 1.017 500 K HN 0.492 nan 8.250 nan 0.000 0.519 501 C N -0.199 119.166 119.300 0.109 0.000 3.284 501 C HA 0.531 4.978 4.460 -0.021 0.000 0.338 501 C C -0.952 174.079 174.990 0.067 0.000 1.237 501 C CA -0.777 58.296 59.018 0.092 0.000 1.276 501 C CB 1.151 29.001 27.740 0.182 0.000 1.601 501 C HN 0.057 nan 8.230 nan 0.000 0.494 502 V N 3.690 123.625 119.914 0.035 0.000 2.716 502 V HA 0.516 4.624 4.120 -0.021 0.000 0.304 502 V C -0.131 175.936 176.094 -0.045 0.000 1.053 502 V CA -0.541 61.758 62.300 -0.002 0.000 0.984 502 V CB 1.670 33.485 31.823 -0.012 0.000 1.021 502 V HN 0.848 nan 8.190 nan 0.000 0.467 503 L N 6.973 128.067 121.223 -0.214 0.000 2.515 503 L HA 0.199 4.526 4.340 -0.021 0.000 0.281 503 L C 0.186 176.787 176.870 -0.448 0.000 1.131 503 L CA 0.566 55.044 54.840 -0.603 0.000 0.905 503 L CB -0.222 41.483 42.059 -0.591 0.000 1.246 503 L HN 0.752 nan 8.230 nan 0.000 0.463 504 Y N 2.892 122.954 120.300 -0.396 0.000 2.467 504 Y HA 0.415 4.952 4.550 -0.021 0.000 0.250 504 Y C -0.352 175.644 175.900 0.159 0.000 1.155 504 Y CA -1.373 56.677 58.100 -0.084 0.000 1.249 504 Y CB -0.965 37.369 38.460 -0.211 0.000 1.146 504 Y HN 0.494 nan 8.280 nan 0.000 0.524 505 W N 1.384 122.551 121.300 -0.221 0.000 2.781 505 W HA 0.878 5.526 4.660 -0.020 0.000 0.345 505 W C -3.088 173.417 176.519 -0.024 0.000 1.085 505 W CA -2.778 54.514 57.345 -0.089 0.000 1.198 505 W CB 0.632 29.923 29.460 -0.280 0.000 1.423 505 W HN -0.272 nan 8.180 nan 0.000 0.532 506 P HA 0.277 nan 4.420 nan 0.000 0.283 506 P C 0.241 177.610 177.300 0.115 0.000 1.278 506 P CA -0.333 62.822 63.100 0.092 0.000 0.834 506 P CB 2.164 33.943 31.700 0.132 0.000 1.150 507 E N 0.039 120.272 120.200 0.056 0.000 2.046 507 E HA -0.118 4.220 4.350 -0.021 0.000 0.190 507 E C 1.581 178.234 176.600 0.087 0.000 0.982 507 E CA 1.601 58.053 56.400 0.087 0.000 0.800 507 E CB -0.284 29.445 29.700 0.048 0.000 0.756 507 E HN 0.505 nan 8.360 nan 0.000 0.449 508 K N -1.589 118.843 120.400 0.054 0.000 2.354 508 K HA 0.326 4.633 4.320 -0.021 0.000 0.210 508 K C 1.017 177.633 176.600 0.027 0.000 1.184 508 K CA 0.231 56.541 56.287 0.038 0.000 0.880 508 K CB 0.863 33.375 32.500 0.019 0.000 1.328 508 K HN -0.033 nan 8.250 nan 0.000 0.466 509 R N -0.603 119.903 120.500 0.011 0.000 2.643 509 R HA 0.550 4.878 4.340 -0.021 0.000 0.269 509 R C -1.606 174.674 176.300 -0.033 0.000 1.037 509 R CA -0.659 55.433 56.100 -0.013 0.000 0.894 509 R CB 1.891 32.171 30.300 -0.033 0.000 1.238 509 R HN 0.277 nan 8.270 nan 0.000 0.459 510 G N 2.835 111.602 108.800 -0.055 0.000 2.704 510 G HA2 0.551 4.498 3.960 -0.021 0.000 0.293 510 G HA3 0.551 4.498 3.960 -0.021 0.000 0.293 510 G C -1.578 173.101 174.900 -0.369 0.000 1.421 510 G CA -0.692 44.274 45.100 -0.223 0.000 0.870 510 G HN 0.435 nan 8.290 nan 0.000 0.492 511 I N 0.758 120.965 120.570 -0.605 0.000 2.389 511 I HA 0.353 4.511 4.170 -0.021 0.000 0.288 511 I C -1.274 174.446 176.117 -0.662 0.000 0.999 511 I CA -0.723 60.305 61.300 -0.453 0.000 1.129 511 I CB 1.687 39.530 38.000 -0.262 0.000 1.288 511 I HN 0.419 nan 8.210 nan 0.000 0.444 512 Y N 5.339 125.583 120.300 -0.094 0.000 2.555 512 Y HA 0.549 5.087 4.550 -0.020 0.000 0.326 512 Y C 0.970 176.881 175.900 0.019 0.000 0.984 512 Y CA -0.315 57.788 58.100 0.006 0.000 1.298 512 Y CB 1.265 39.763 38.460 0.064 0.000 1.094 512 Y HN 0.850 nan 8.280 nan 0.000 0.500 513 G N 2.503 111.354 108.800 0.085 0.000 2.591 513 G HA2 -0.367 3.580 3.960 -0.021 0.000 0.298 513 G HA3 -0.367 3.580 3.960 -0.021 0.000 0.298 513 G C 1.002 175.892 174.900 -0.017 0.000 1.195 513 G CA 0.532 45.661 45.100 0.048 0.000 0.989 513 G HN 0.575 nan 8.290 nan 0.000 0.551 514 K N -0.059 120.317 120.400 -0.040 0.000 2.444 514 K HA 0.367 4.675 4.320 -0.021 0.000 0.193 514 K C 0.349 176.818 176.600 -0.220 0.000 1.024 514 K CA 0.317 56.533 56.287 -0.118 0.000 1.077 514 K CB 0.689 33.116 32.500 -0.121 0.000 0.833 514 K HN 0.247 nan 8.250 nan 0.000 0.517 515 V N 2.052 121.865 119.914 -0.168 0.000 2.398 515 V HA 0.146 4.254 4.120 -0.021 0.000 0.286 515 V C -0.203 175.806 176.094 -0.143 0.000 1.026 515 V CA -0.910 61.247 62.300 -0.239 0.000 0.868 515 V CB 1.515 33.272 31.823 -0.110 0.000 0.982 515 V HN 0.140 nan 8.190 nan 0.000 0.443 516 E N 3.928 124.016 120.200 -0.186 0.000 2.146 516 E HA 0.517 4.855 4.350 -0.021 0.000 0.282 516 E C -1.079 175.438 176.600 -0.138 0.000 0.989 516 E CA -0.457 55.859 56.400 -0.140 0.000 0.799 516 E CB 1.960 31.581 29.700 -0.132 0.000 1.088 516 E HN 0.594 nan 8.360 nan 0.000 0.397 517 V N 6.021 125.850 119.914 -0.142 0.000 2.435 517 V HA 0.472 4.580 4.120 -0.021 0.000 0.290 517 V C -1.243 174.796 176.094 -0.092 0.000 1.030 517 V CA -0.687 61.489 62.300 -0.205 0.000 0.881 517 V CB 1.315 32.779 31.823 -0.599 0.000 0.983 517 V HN 0.656 nan 8.190 nan 0.000 0.445 518 L N 6.713 127.895 121.223 -0.068 0.000 2.341 518 L HA 0.538 4.866 4.340 -0.021 0.000 0.278 518 L C -0.410 176.459 176.870 -0.001 0.000 1.005 518 L CA -0.610 54.214 54.840 -0.027 0.000 0.818 518 L CB 2.132 44.173 42.059 -0.029 0.000 1.259 518 L HN 0.566 nan 8.230 nan 0.000 0.418 519 V N 5.229 125.159 119.914 0.027 0.000 2.389 519 V HA 0.138 4.246 4.120 -0.021 0.000 0.264 519 V C 1.365 177.486 176.094 0.045 0.000 1.049 519 V CA -0.250 62.080 62.300 0.050 0.000 0.932 519 V CB 1.382 33.253 31.823 0.081 0.000 1.011 519 V HN 0.552 nan 8.190 nan 0.000 0.475 520 I N 3.099 123.698 120.570 0.049 0.000 2.480 520 I HA 0.067 4.224 4.170 -0.021 0.000 0.251 520 I C 1.065 177.216 176.117 0.057 0.000 1.124 520 I CA 1.028 62.361 61.300 0.054 0.000 1.444 520 I CB -0.276 37.768 38.000 0.074 0.000 1.098 520 I HN 0.790 nan 8.210 nan 0.000 0.428 521 S N -0.446 115.290 115.700 0.060 0.000 2.588 521 S HA 0.674 5.132 4.470 -0.021 0.000 0.269 521 S C -0.943 173.691 174.600 0.056 0.000 1.157 521 S CA -0.791 57.442 58.200 0.055 0.000 0.824 521 S CB 2.456 65.687 63.200 0.052 0.000 1.126 521 S HN -0.167 nan 8.310 nan 0.000 0.464 522 V N 1.608 121.556 119.914 0.057 0.000 2.604 522 V HA 0.630 4.738 4.120 -0.021 0.000 0.305 522 V C -1.101 175.023 176.094 0.050 0.000 1.043 522 V CA -0.763 61.575 62.300 0.062 0.000 0.888 522 V CB 1.629 33.503 31.823 0.084 0.000 0.995 522 V HN 0.940 nan 8.190 nan 0.000 0.429 523 N N 1.104 119.830 118.700 0.044 0.000 2.346 523 N HA 0.420 5.148 4.740 -0.021 0.000 0.289 523 N C -1.079 174.456 175.510 0.042 0.000 1.027 523 N CA -0.503 52.569 53.050 0.038 0.000 0.864 523 N CB 2.260 40.765 38.487 0.031 0.000 1.370 523 N HN 0.599 nan 8.380 nan 0.000 0.481 524 E N 1.510 121.726 120.200 0.026 0.000 2.200 524 E HA 0.500 4.838 4.350 -0.021 0.000 0.283 524 E C -0.720 175.860 176.600 -0.034 0.000 1.015 524 E CA -0.640 55.763 56.400 0.005 0.000 0.819 524 E CB 0.193 29.892 29.700 -0.001 0.000 1.081 524 E HN 0.670 nan 8.360 nan 0.000 0.397 525 C N 3.207 122.449 119.300 -0.096 0.000 2.668 525 C HA 0.455 4.903 4.460 -0.021 0.000 0.355 525 C C 1.712 176.557 174.990 -0.242 0.000 1.277 525 C CA -0.752 58.139 59.018 -0.212 0.000 1.787 525 C CB 1.469 28.941 27.740 -0.446 0.000 2.233 525 C HN 0.932 nan 8.230 nan 0.000 0.495 526 D N 0.873 121.127 120.400 -0.243 0.000 2.116 526 D HA -0.116 4.512 4.640 -0.021 0.000 0.193 526 D C 1.155 177.334 176.300 -0.202 0.000 0.998 526 D CA 1.722 55.615 54.000 -0.177 0.000 0.836 526 D CB -0.127 40.596 40.800 -0.127 0.000 0.951 526 D HN 0.515 nan 8.370 nan 0.000 0.449 527 N N -1.007 117.502 118.700 -0.318 0.000 2.171 527 N HA 0.066 4.794 4.740 -0.021 0.000 0.212 527 N C -0.591 174.891 175.510 -0.046 0.000 1.184 527 N CA -0.014 52.931 53.050 -0.176 0.000 0.888 527 N CB 1.329 39.847 38.487 0.052 0.000 1.038 527 N HN 0.312 nan 8.380 nan 0.000 0.517 528 Y N -2.085 118.235 120.300 0.033 0.000 2.702 528 Y HA 0.446 4.982 4.550 -0.024 0.000 0.336 528 Y C -0.596 175.351 175.900 0.078 0.000 1.203 528 Y CA -1.568 56.575 58.100 0.072 0.000 1.072 528 Y CB 0.266 38.878 38.460 0.253 0.000 1.327 528 Y HN -0.158 nan 8.280 nan 0.000 0.456 529 T N -0.273 114.448 114.554 0.278 0.000 2.885 529 T HA 0.828 5.166 4.350 -0.021 0.000 0.285 529 T C -1.029 173.803 174.700 0.220 0.000 1.019 529 T CA -0.589 61.628 62.100 0.196 0.000 1.010 529 T CB 1.727 70.693 68.868 0.164 0.000 1.022 529 T HN 0.561 nan 8.240 nan 0.000 0.466 530 I N 1.590 122.221 120.570 0.101 0.000 2.433 530 I HA 0.491 4.649 4.170 -0.021 0.000 0.292 530 I C 0.226 176.343 176.117 -0.001 0.000 1.001 530 I CA -0.863 60.407 61.300 -0.050 0.000 1.119 530 I CB 1.867 39.739 38.000 -0.214 0.000 1.289 530 I HN 0.520 nan 8.210 nan 0.000 0.438 531 R N 4.401 124.899 120.500 -0.004 0.000 2.312 531 R HA 0.411 4.739 4.340 -0.021 0.000 0.311 531 R C -0.640 175.667 176.300 0.012 0.000 1.004 531 R CA -0.547 55.559 56.100 0.009 0.000 0.902 531 R CB 0.670 30.941 30.300 -0.048 0.000 1.073 531 R HN 0.472 nan 8.270 nan 0.000 0.457 532 N N 4.326 123.047 118.700 0.035 0.000 2.462 532 N HA 0.194 4.921 4.740 -0.021 0.000 0.242 532 N C -0.706 174.855 175.510 0.086 0.000 1.010 532 N CA -0.131 52.959 53.050 0.066 0.000 0.939 532 N CB 1.096 39.627 38.487 0.073 0.000 1.127 532 N HN 0.273 nan 8.380 nan 0.000 0.509 533 L N 1.399 122.684 121.223 0.104 0.000 2.344 533 L HA 0.605 4.933 4.340 -0.021 0.000 0.272 533 L C 0.406 177.300 176.870 0.040 0.000 1.035 533 L CA -1.232 53.654 54.840 0.078 0.000 0.807 533 L CB 1.559 43.687 42.059 0.115 0.000 1.237 533 L HN 0.142 nan 8.230 nan 0.000 0.442 534 V N 0.061 119.955 119.914 -0.034 0.000 2.628 534 V HA 0.587 4.695 4.120 -0.021 0.000 0.306 534 V C -0.670 175.412 176.094 -0.021 0.000 1.045 534 V CA -0.852 61.386 62.300 -0.104 0.000 0.905 534 V CB 1.856 33.523 31.823 -0.260 0.000 0.997 534 V HN 0.421 nan 8.190 nan 0.000 0.436 535 L N 4.208 125.479 121.223 0.080 0.000 2.309 535 L HA 0.680 5.008 4.340 -0.021 0.000 0.282 535 L C 0.221 177.227 176.870 0.228 0.000 1.036 535 L CA -0.075 54.862 54.840 0.163 0.000 0.806 535 L CB 1.363 43.667 42.059 0.410 0.000 1.220 535 L HN 0.772 nan 8.230 nan 0.000 0.429 536 K N 2.840 123.245 120.400 0.008 0.000 2.427 536 K HA 0.615 4.923 4.320 -0.021 0.000 0.252 536 K C -1.151 175.243 176.600 -0.343 0.000 0.931 536 K CA -0.754 55.506 56.287 -0.044 0.000 0.793 536 K CB 2.500 34.982 32.500 -0.030 0.000 1.211 536 K HN 0.457 nan 8.250 nan 0.000 0.426 537 Q N 1.110 120.697 119.800 -0.354 0.000 2.269 537 Q HA 0.312 4.639 4.340 -0.021 0.000 0.263 537 Q C 0.042 176.018 176.000 -0.040 0.000 0.983 537 Q CA -0.169 55.422 55.803 -0.354 0.000 0.777 537 Q CB 2.058 30.390 28.738 -0.678 0.000 1.273 537 Q HN 0.904 nan 8.270 nan 0.000 0.440 538 G N 1.625 110.394 108.800 -0.051 0.000 2.629 538 G HA2 -0.389 3.559 3.960 -0.021 0.000 0.313 538 G HA3 -0.389 3.559 3.960 -0.021 0.000 0.313 538 G C 0.712 175.574 174.900 -0.063 0.000 1.217 538 G CA 0.605 45.688 45.100 -0.028 0.000 0.994 538 G HN 0.570 nan 8.290 nan 0.000 0.549 539 S N 1.259 116.851 115.700 -0.180 0.000 2.527 539 S HA 0.158 4.616 4.470 -0.021 0.000 0.222 539 S C 0.719 175.170 174.600 -0.248 0.000 0.985 539 S CA 0.609 58.649 58.200 -0.266 0.000 0.921 539 S CB -0.081 62.890 63.200 -0.382 0.000 0.772 539 S HN 0.629 nan 8.310 nan 0.000 0.529 540 H N 1.565 120.728 119.070 0.155 0.000 2.473 540 H HA 0.470 5.014 4.556 -0.021 0.000 0.327 540 H C -0.287 175.231 175.328 0.316 0.000 1.105 540 H CA 0.131 56.329 56.048 0.250 0.000 1.280 540 H CB 1.008 31.003 29.762 0.388 0.000 1.450 540 H HN -0.014 nan 8.280 nan 0.000 0.492 541 T N 3.431 118.189 114.554 0.339 0.000 2.876 541 T HA 0.375 4.713 4.350 -0.021 0.000 0.289 541 T C -0.250 174.559 174.700 0.182 0.000 1.014 541 T CA -0.845 61.399 62.100 0.240 0.000 0.986 541 T CB 1.951 70.876 68.868 0.095 0.000 1.021 541 T HN 0.501 nan 8.240 nan 0.000 0.458 542 Q N 1.625 121.518 119.800 0.156 0.000 2.271 542 Q HA 0.309 4.637 4.340 -0.021 0.000 0.268 542 Q C -1.025 175.009 176.000 0.056 0.000 1.021 542 Q CA -0.822 55.033 55.803 0.086 0.000 0.802 542 Q CB 1.993 30.714 28.738 -0.028 0.000 1.282 542 Q HN 0.650 nan 8.270 nan 0.000 0.431 543 H N 1.171 120.295 119.070 0.089 0.000 2.610 543 H HA 0.369 4.912 4.556 -0.021 0.000 0.336 543 H C -0.610 174.784 175.328 0.110 0.000 1.087 543 H CA -0.092 56.013 56.048 0.096 0.000 1.405 543 H CB 1.318 31.123 29.762 0.072 0.000 1.460 543 H HN 0.232 nan 8.280 nan 0.000 0.538 544 V N 4.123 124.177 119.914 0.232 0.000 2.577 544 V HA 0.139 4.247 4.120 -0.021 0.000 0.303 544 V C 0.036 176.254 176.094 0.208 0.000 1.042 544 V CA -0.938 61.500 62.300 0.231 0.000 0.872 544 V CB 2.191 34.194 31.823 0.300 0.000 0.998 544 V HN 0.615 nan 8.190 nan 0.000 0.423 545 K N 3.635 124.143 120.400 0.180 0.000 2.248 545 K HA 0.351 4.659 4.320 -0.021 0.000 0.281 545 K C -0.572 176.100 176.600 0.121 0.000 1.054 545 K CA -0.485 55.859 56.287 0.097 0.000 0.903 545 K CB 0.394 32.946 32.500 0.087 0.000 1.077 545 K HN 0.835 nan 8.250 nan 0.000 0.474 546 H N 4.781 123.811 119.070 -0.067 0.000 2.551 546 H HA 0.172 4.716 4.556 -0.019 0.000 0.321 546 H C -1.425 173.802 175.328 -0.167 0.000 1.028 546 H CA -0.487 55.521 56.048 -0.066 0.000 1.215 546 H CB 0.393 30.074 29.762 -0.135 0.000 1.414 546 H HN 0.538 nan 8.280 nan 0.000 0.480 547 Y N 4.159 124.240 120.300 -0.364 0.000 2.330 547 Y HA 0.127 4.665 4.550 -0.019 0.000 0.336 547 Y C -0.434 175.312 175.900 -0.258 0.000 1.036 547 Y CA -0.621 57.353 58.100 -0.211 0.000 1.125 547 Y CB 1.103 39.411 38.460 -0.252 0.000 1.194 547 Y HN 0.551 nan 8.280 nan 0.000 0.469 548 W N 6.436 127.708 121.300 -0.046 0.000 2.393 548 W HA 0.302 4.950 4.660 -0.020 0.000 0.315 548 W C -1.893 174.738 176.519 0.187 0.000 1.009 548 W CA -2.005 55.335 57.345 -0.009 0.000 1.313 548 W CB 0.428 29.891 29.460 0.006 0.000 1.269 548 W HN 0.486 nan 8.180 nan 0.000 0.420 549 Y N 5.881 126.355 120.300 0.290 0.000 2.385 549 Y HA 0.278 4.814 4.550 -0.024 0.000 0.341 549 Y C 1.277 177.260 175.900 0.138 0.000 0.965 549 Y CA 0.246 58.466 58.100 0.199 0.000 1.180 549 Y CB 1.134 39.696 38.460 0.169 0.000 1.139 549 Y HN 0.382 nan 8.280 nan 0.000 0.502 550 T N -1.501 112.927 114.554 -0.209 0.000 3.023 550 T HA 0.005 4.343 4.350 -0.021 0.000 0.253 550 T C 1.316 175.937 174.700 -0.130 0.000 1.038 550 T CA 0.538 62.522 62.100 -0.192 0.000 0.962 550 T CB -0.082 68.498 68.868 -0.479 0.000 1.018 550 T HN 0.536 nan 8.240 nan 0.000 0.521 551 S N -0.701 114.814 115.700 -0.308 0.000 2.575 551 S HA 0.126 4.583 4.470 -0.021 0.000 0.215 551 S C 0.366 174.987 174.600 0.035 0.000 0.966 551 S CA -0.909 57.172 58.200 -0.197 0.000 0.911 551 S CB -0.563 62.446 63.200 -0.318 0.000 0.780 551 S HN 0.567 nan 8.310 nan 0.000 0.514 552 W N 4.557 125.902 121.300 0.076 0.000 2.381 552 W HA 0.311 4.964 4.660 -0.012 0.000 0.321 552 W C -2.833 173.709 176.519 0.039 0.000 1.407 552 W CA -2.295 55.139 57.345 0.149 0.000 1.274 552 W CB 0.104 29.706 29.460 0.238 0.000 1.310 552 W HN 0.152 nan 8.180 nan 0.000 0.551 553 P HA -0.071 nan 4.420 nan 0.000 0.269 553 P C 0.766 178.208 177.300 0.238 0.000 1.217 553 P CA 0.277 63.489 63.100 0.186 0.000 0.783 553 P CB 0.901 32.648 31.700 0.079 0.000 0.898 554 D N 0.272 120.707 120.400 0.059 0.000 2.126 554 D HA -0.201 4.427 4.640 -0.021 0.000 0.190 554 D C 1.087 177.340 176.300 -0.078 0.000 1.001 554 D CA 1.951 55.886 54.000 -0.109 0.000 0.841 554 D CB -0.192 40.413 40.800 -0.325 0.000 0.949 554 D HN 0.529 nan 8.370 nan 0.000 0.446 555 H N -1.991 117.150 119.070 0.117 0.000 3.535 555 H HA 0.246 4.789 4.556 -0.021 0.000 0.260 555 H C -0.086 175.308 175.328 0.111 0.000 1.173 555 H CA -0.075 56.033 56.048 0.099 0.000 1.168 555 H CB 0.669 30.471 29.762 0.067 0.000 1.568 555 H HN -0.168 nan 8.280 nan 0.000 0.602 556 K N 1.206 121.737 120.400 0.219 0.000 2.118 556 K HA 0.422 4.729 4.320 -0.021 0.000 0.254 556 K C 0.409 177.070 176.600 0.102 0.000 0.961 556 K CA -0.460 55.901 56.287 0.124 0.000 0.876 556 K CB 1.764 34.294 32.500 0.051 0.000 1.077 556 K HN 0.410 nan 8.250 nan 0.000 0.440 557 T N 0.497 115.018 114.554 -0.055 0.000 2.860 557 T HA 0.323 4.661 4.350 -0.021 0.000 0.299 557 T C -2.305 171.989 174.700 -0.677 0.000 1.045 557 T CA -1.546 60.247 62.100 -0.513 0.000 1.071 557 T CB 0.381 68.915 68.868 -0.558 0.000 0.985 557 T HN 0.275 nan 8.240 nan 0.000 0.537 558 P HA 0.200 nan 4.420 nan 0.000 0.268 558 P C 0.021 177.181 177.300 -0.233 0.000 1.208 558 P CA -0.182 62.566 63.100 -0.587 0.000 0.777 558 P CB 0.310 31.673 31.700 -0.562 0.000 0.875 559 D N -1.035 119.307 120.400 -0.097 0.000 2.219 559 D HA -0.041 4.587 4.640 -0.021 0.000 0.205 559 D C 0.552 176.866 176.300 0.024 0.000 0.970 559 D CA 1.463 55.449 54.000 -0.023 0.000 0.851 559 D CB 0.089 40.870 40.800 -0.032 0.000 0.943 559 D HN 0.174 nan 8.370 nan 0.000 0.488 560 S N -1.345 114.391 115.700 0.060 0.000 2.500 560 S HA 0.629 5.086 4.470 -0.021 0.000 0.301 560 S C 0.445 175.161 174.600 0.194 0.000 1.092 560 S CA -0.619 57.629 58.200 0.081 0.000 1.030 560 S CB 1.638 64.862 63.200 0.041 0.000 1.031 560 S HN 0.056 nan 8.310 nan 0.000 0.483 561 A N 3.507 126.386 122.820 0.099 0.000 2.178 561 A HA 0.073 4.380 4.320 -0.021 0.000 0.211 561 A C 1.911 179.520 177.584 0.042 0.000 1.157 561 A CA 0.351 52.381 52.037 -0.011 0.000 0.780 561 A CB -0.342 18.447 19.000 -0.352 0.000 0.828 561 A HN 0.808 nan 8.150 nan 0.000 0.476 562 Q N 0.897 120.736 119.800 0.064 0.000 2.045 562 Q HA -0.162 4.166 4.340 -0.021 0.000 0.206 562 Q C -0.881 175.212 176.000 0.154 0.000 0.991 562 Q CA 2.491 58.342 55.803 0.080 0.000 0.851 562 Q CB -1.345 27.427 28.738 0.058 0.000 0.911 562 Q HN 0.425 nan 8.270 nan 0.000 0.418 563 P HA -0.155 nan 4.420 nan 0.000 0.215 563 P C 1.634 179.200 177.300 0.444 0.000 1.157 563 P CA 1.106 64.431 63.100 0.374 0.000 0.874 563 P CB -0.258 31.706 31.700 0.441 0.000 0.790 564 L N -1.375 120.021 121.223 0.289 0.000 2.093 564 L HA -0.088 4.239 4.340 -0.021 0.000 0.208 564 L C 2.311 179.241 176.870 0.100 0.000 1.085 564 L CA 1.471 56.377 54.840 0.110 0.000 0.755 564 L CB -1.103 41.016 42.059 0.100 0.000 0.904 564 L HN -0.119 nan 8.230 nan 0.000 0.435 565 L N -0.831 120.436 121.223 0.074 0.000 2.012 565 L HA -0.306 4.022 4.340 -0.021 0.000 0.210 565 L C 2.639 179.576 176.870 0.112 0.000 1.073 565 L CA 1.820 56.693 54.840 0.054 0.000 0.748 565 L CB -0.394 41.702 42.059 0.061 0.000 0.891 565 L HN 0.498 nan 8.230 nan 0.000 0.431 566 Q N -0.402 119.510 119.800 0.187 0.000 2.030 566 Q HA -0.293 4.034 4.340 -0.021 0.000 0.204 566 Q C 2.263 178.429 176.000 0.276 0.000 0.986 566 Q CA 1.995 57.953 55.803 0.258 0.000 0.843 566 Q CB -0.161 28.777 28.738 0.333 0.000 0.904 566 Q HN 0.370 nan 8.270 nan 0.000 0.420 567 L N 0.541 121.897 121.223 0.221 0.000 2.012 567 L HA -0.228 4.100 4.340 -0.021 0.000 0.210 567 L C 2.322 179.157 176.870 -0.059 0.000 1.073 567 L CA 1.970 56.696 54.840 -0.190 0.000 0.748 567 L CB -0.619 41.249 42.059 -0.318 0.000 0.891 567 L HN 0.390 nan 8.230 nan 0.000 0.431 568 M N -1.450 118.194 119.600 0.074 0.000 2.149 568 M HA -0.231 4.236 4.480 -0.021 0.000 0.261 568 M C 2.162 178.443 176.300 -0.030 0.000 1.064 568 M CA 1.919 57.200 55.300 -0.031 0.000 1.102 568 M CB -0.212 32.246 32.600 -0.236 0.000 1.369 568 M HN 0.395 nan 8.290 nan 0.000 0.408 569 L N -0.399 120.839 121.223 0.025 0.000 2.131 569 L HA -0.188 4.139 4.340 -0.021 0.000 0.206 569 L C 2.079 178.991 176.870 0.069 0.000 1.087 569 L CA 0.851 55.727 54.840 0.061 0.000 0.767 569 L CB -0.731 41.392 42.059 0.107 0.000 0.917 569 L HN 0.218 nan 8.230 nan 0.000 0.441 570 D N -0.200 120.248 120.400 0.080 0.000 2.097 570 D HA -0.148 4.480 4.640 -0.021 0.000 0.195 570 D C 2.333 178.666 176.300 0.056 0.000 0.989 570 D CA 1.206 55.279 54.000 0.122 0.000 0.827 570 D CB -0.088 40.861 40.800 0.248 0.000 0.966 570 D HN 0.061 nan 8.370 nan 0.000 0.456 571 V N 1.226 121.070 119.914 -0.116 0.000 2.407 571 V HA -0.221 3.887 4.120 -0.021 0.000 0.248 571 V C 2.462 178.576 176.094 0.033 0.000 1.055 571 V CA 1.819 64.074 62.300 -0.075 0.000 1.049 571 V CB -0.476 31.318 31.823 -0.049 0.000 0.662 571 V HN 0.264 nan 8.190 nan 0.000 0.455 572 E N 0.378 120.593 120.200 0.025 0.000 2.085 572 E HA -0.295 4.043 4.350 -0.021 0.000 0.194 572 E C 2.144 178.763 176.600 0.031 0.000 0.994 572 E CA 1.781 58.191 56.400 0.017 0.000 0.801 572 E CB -0.158 29.541 29.700 -0.002 0.000 0.743 572 E HN 0.705 nan 8.360 nan 0.000 0.453 573 E N 0.136 120.367 120.200 0.052 0.000 2.160 573 E HA -0.193 4.145 4.350 -0.021 0.000 0.195 573 E C 1.755 178.395 176.600 0.067 0.000 0.991 573 E CA 1.322 57.759 56.400 0.062 0.000 0.810 573 E CB 0.061 29.811 29.700 0.083 0.000 0.742 573 E HN 0.359 nan 8.360 nan 0.000 0.466 574 D N 0.007 120.461 120.400 0.089 0.000 2.149 574 D HA -0.094 4.534 4.640 -0.021 0.000 0.201 574 D C 1.918 178.250 176.300 0.053 0.000 0.972 574 D CA 0.792 54.850 54.000 0.097 0.000 0.835 574 D CB -0.079 40.819 40.800 0.162 0.000 0.966 574 D HN 0.124 nan 8.370 nan 0.000 0.476 575 R N 0.396 120.913 120.500 0.028 0.000 2.081 575 R HA -0.050 4.278 4.340 -0.021 0.000 0.235 575 R C 2.465 178.760 176.300 -0.008 0.000 1.131 575 R CA 0.513 56.607 56.100 -0.010 0.000 0.960 575 R CB -0.750 29.522 30.300 -0.046 0.000 0.856 575 R HN 0.079 nan 8.270 nan 0.000 0.436 576 L N 0.540 121.765 121.223 0.004 0.000 2.131 576 L HA 0.032 4.360 4.340 -0.021 0.000 0.210 576 L C 2.212 179.086 176.870 0.007 0.000 1.092 576 L CA 1.808 56.651 54.840 0.005 0.000 0.759 576 L CB -0.743 41.323 42.059 0.012 0.000 0.903 576 L HN 0.481 nan 8.230 nan 0.000 0.435 577 A N -2.568 120.261 122.820 0.015 0.000 2.238 577 A HA 0.130 4.438 4.320 -0.021 0.000 0.208 577 A C 1.828 179.415 177.584 0.005 0.000 1.177 577 A CA 1.006 53.050 52.037 0.012 0.000 0.804 577 A CB -0.165 18.849 19.000 0.023 0.000 0.823 577 A HN 0.533 nan 8.150 nan 0.000 0.482 578 S N 0.131 115.833 115.700 0.003 0.000 2.499 578 S HA 0.194 4.652 4.470 -0.021 0.000 0.238 578 S C 0.005 174.595 174.600 -0.016 0.000 1.205 578 S CA -0.483 57.716 58.200 -0.003 0.000 1.203 578 S CB -0.017 63.187 63.200 0.006 0.000 0.954 578 S HN 0.675 nan 8.310 nan 0.000 0.484 579 Q N 0.876 120.667 119.800 -0.016 0.000 2.286 579 Q HA 0.302 4.630 4.340 -0.021 0.000 0.290 579 Q C 1.230 177.213 176.000 -0.027 0.000 1.049 579 Q CA 1.393 57.183 55.803 -0.022 0.000 0.923 579 Q CB 0.102 28.831 28.738 -0.016 0.000 1.183 579 Q HN 0.683 nan 8.270 nan 0.000 0.383 580 G N 3.461 112.240 108.800 -0.036 0.000 2.199 580 G HA2 -0.283 3.664 3.960 -0.021 0.000 0.254 580 G HA3 -0.283 3.664 3.960 -0.021 0.000 0.254 580 G C 0.207 175.077 174.900 -0.050 0.000 0.982 580 G CA 0.264 45.339 45.100 -0.041 0.000 0.632 580 G HN 0.613 nan 8.290 nan 0.000 0.529 581 R N 0.389 120.860 120.500 -0.048 0.000 2.574 581 R HA 0.534 4.862 4.340 -0.021 0.000 0.266 581 R C 1.368 177.630 176.300 -0.063 0.000 1.157 581 R CA -0.012 56.056 56.100 -0.053 0.000 1.187 581 R CB 0.169 30.448 30.300 -0.034 0.000 1.179 581 R HN 0.250 nan 8.270 nan 0.000 0.600 582 G N 0.801 109.564 108.800 -0.063 0.000 2.535 582 G HA2 0.274 4.221 3.960 -0.021 0.000 0.282 582 G HA3 0.274 4.221 3.960 -0.021 0.000 0.282 582 G C -2.352 172.513 174.900 -0.058 0.000 1.350 582 G CA -1.026 44.039 45.100 -0.058 0.000 1.039 582 G HN 0.288 nan 8.290 nan 0.000 0.509 583 P HA 0.152 nan 4.420 nan 0.000 0.269 583 P C -0.029 177.241 177.300 -0.050 0.000 1.209 583 P CA -0.396 62.670 63.100 -0.056 0.000 0.776 583 P CB 0.715 32.451 31.700 0.060 0.000 0.876 584 V N 3.972 123.811 119.914 -0.125 0.000 2.485 584 V HA -0.015 4.092 4.120 -0.021 0.000 0.287 584 V C 0.641 176.820 176.094 0.142 0.000 1.022 584 V CA 0.029 62.334 62.300 0.008 0.000 1.067 584 V CB 0.566 32.397 31.823 0.014 0.000 0.967 584 V HN 0.234 nan 8.190 nan 0.000 0.479 585 V N 6.792 126.772 119.914 0.109 0.000 2.461 585 V HA 0.301 4.408 4.120 -0.021 0.000 0.275 585 V C 0.105 176.279 176.094 0.132 0.000 1.047 585 V CA -0.159 62.209 62.300 0.114 0.000 0.955 585 V CB 1.396 33.240 31.823 0.034 0.000 0.988 585 V HN 0.613 nan 8.190 nan 0.000 0.471 586 V N 5.696 125.692 119.914 0.137 0.000 2.540 586 V HA 0.666 4.774 4.120 -0.021 0.000 0.302 586 V C -0.540 175.596 176.094 0.070 0.000 1.035 586 V CA -0.615 61.691 62.300 0.010 0.000 0.873 586 V CB 1.779 33.613 31.823 0.018 0.000 0.992 586 V HN 1.188 nan 8.190 nan 0.000 0.428 587 H N 1.732 120.771 119.070 -0.051 0.000 3.008 587 H HA 0.812 5.357 4.556 -0.019 0.000 0.354 587 H C -0.071 175.221 175.328 -0.061 0.000 1.252 587 H CA -0.171 55.851 56.048 -0.043 0.000 1.117 587 H CB 1.379 31.126 29.762 -0.025 0.000 1.857 587 H HN 0.711 nan 8.280 nan 0.000 0.547 588 C N -0.345 119.006 119.300 0.085 0.000 3.185 588 C HA 0.634 5.082 4.460 -0.021 0.000 0.077 588 C C 1.792 176.902 174.990 0.200 0.000 2.338 588 C CA 0.628 59.671 59.018 0.043 0.000 1.535 588 C CB 0.826 28.495 27.740 -0.119 0.000 2.550 588 C HN 0.780 nan 8.230 nan 0.000 0.425 589 S N 0.015 115.785 115.700 0.116 0.000 2.811 589 S HA 0.400 4.858 4.470 -0.021 0.000 0.237 589 S C 1.855 176.603 174.600 0.246 0.000 1.038 589 S CA 0.959 59.280 58.200 0.201 0.000 0.881 589 S CB -0.457 62.883 63.200 0.234 0.000 0.815 589 S HN 0.989 nan 8.310 nan 0.000 0.582 590 A N -0.000 122.850 122.820 0.050 0.000 2.147 590 A HA 0.518 4.826 4.320 -0.021 0.000 0.211 590 A C 1.519 179.117 177.584 0.023 0.000 1.160 590 A CA 0.944 52.959 52.037 -0.037 0.000 0.781 590 A CB -0.782 17.921 19.000 -0.494 0.000 0.842 590 A HN 1.400 nan 8.150 nan 0.000 0.475 591 G N -0.216 108.594 108.800 0.016 0.000 2.182 591 G HA2 -0.268 3.680 3.960 -0.021 0.000 0.248 591 G HA3 -0.268 3.680 3.960 -0.021 0.000 0.248 591 G C 0.596 175.502 174.900 0.011 0.000 1.042 591 G CA 0.822 45.940 45.100 0.030 0.000 0.775 591 G HN 1.335 nan 8.290 nan 0.000 0.501 592 I N -4.973 115.589 120.570 -0.013 0.000 4.738 592 I HA 0.447 4.605 4.170 -0.021 0.000 0.315 592 I C 1.901 178.011 176.117 -0.011 0.000 1.214 592 I CA 0.747 62.051 61.300 0.006 0.000 1.337 592 I CB -0.376 37.658 38.000 0.058 0.000 1.433 592 I HN 0.083 nan 8.210 nan 0.000 0.472 593 G N 1.937 110.703 108.800 -0.056 0.000 2.662 593 G HA2 -0.030 3.918 3.960 -0.021 0.000 0.215 593 G HA3 -0.030 3.918 3.960 -0.021 0.000 0.215 593 G C 1.557 176.383 174.900 -0.124 0.000 1.310 593 G CA 0.657 45.717 45.100 -0.067 0.000 0.849 593 G HN 0.195 nan 8.290 nan 0.000 0.568 594 R N -0.318 119.978 120.500 -0.341 0.000 2.091 594 R HA -0.063 4.265 4.340 -0.021 0.000 0.238 594 R C 2.869 179.029 176.300 -0.232 0.000 1.136 594 R CA 1.812 57.556 56.100 -0.593 0.000 0.959 594 R CB -0.803 28.894 30.300 -1.006 0.000 0.856 594 R HN 0.320 nan 8.270 nan 0.000 0.437 595 T N -0.128 114.331 114.554 -0.159 0.000 2.684 595 T HA -0.138 4.199 4.350 -0.021 0.000 0.267 595 T C 1.904 176.598 174.700 -0.011 0.000 1.036 595 T CA 1.591 63.654 62.100 -0.061 0.000 1.148 595 T CB -0.569 68.272 68.868 -0.045 0.000 0.863 595 T HN 0.575 nan 8.240 nan 0.000 0.436 596 G N 0.090 108.880 108.800 -0.017 0.000 2.422 596 G HA2 -0.238 3.710 3.960 -0.021 0.000 0.218 596 G HA3 -0.238 3.710 3.960 -0.021 0.000 0.218 596 G C 1.925 176.838 174.900 0.021 0.000 1.146 596 G CA 1.039 46.136 45.100 -0.003 0.000 0.769 596 G HN 0.531 nan 8.290 nan 0.000 0.547 597 C N -0.322 119.028 119.300 0.085 0.000 2.413 597 C HA -0.026 4.421 4.460 -0.021 0.000 0.277 597 C C 2.427 177.477 174.990 0.100 0.000 1.228 597 C CA 0.846 59.968 59.018 0.173 0.000 1.731 597 C CB -1.172 26.819 27.740 0.419 0.000 2.042 597 C HN 0.488 nan 8.230 nan 0.000 0.468 598 F N 1.357 121.289 119.950 -0.031 0.000 2.126 598 F HA -0.106 4.409 4.527 -0.020 0.000 0.299 598 F C 2.057 177.718 175.800 -0.233 0.000 1.096 598 F CA 1.692 59.627 58.000 -0.107 0.000 1.255 598 F CB -0.342 38.575 39.000 -0.138 0.000 0.997 598 F HN 0.174 nan 8.300 nan 0.000 0.479 599 I N -0.157 120.240 120.570 -0.289 0.000 2.286 599 I HA -0.197 3.960 4.170 -0.021 0.000 0.245 599 I C 2.676 178.521 176.117 -0.454 0.000 1.104 599 I CA 0.970 61.885 61.300 -0.641 0.000 1.397 599 I CB -0.927 36.675 38.000 -0.664 0.000 1.072 599 I HN 0.200 nan 8.210 nan 0.000 0.417 600 A N 0.621 123.286 122.820 -0.259 0.000 1.908 600 A HA -0.211 4.097 4.320 -0.021 0.000 0.218 600 A C 2.388 179.824 177.584 -0.248 0.000 1.181 600 A CA 2.539 54.465 52.037 -0.185 0.000 0.627 600 A CB -1.120 17.830 19.000 -0.083 0.000 0.818 600 A HN 0.376 nan 8.150 nan 0.000 0.445 601 T N 0.004 114.380 114.554 -0.296 0.000 2.708 601 T HA -0.118 4.220 4.350 -0.021 0.000 0.266 601 T C 2.279 176.719 174.700 -0.433 0.000 1.037 601 T CA 1.670 63.557 62.100 -0.356 0.000 1.146 601 T CB -0.388 68.276 68.868 -0.342 0.000 0.865 601 T HN 0.485 nan 8.240 nan 0.000 0.435 602 S N 1.190 116.573 115.700 -0.528 0.000 2.365 602 S HA -0.076 4.382 4.470 -0.021 0.000 0.225 602 S C 2.052 176.485 174.600 -0.277 0.000 1.039 602 S CA 1.214 59.148 58.200 -0.443 0.000 1.033 602 S CB -0.474 62.480 63.200 -0.410 0.000 0.887 602 S HN 0.418 nan 8.310 nan 0.000 0.447 603 I N 1.093 121.543 120.570 -0.201 0.000 2.286 603 I HA -0.078 4.080 4.170 -0.021 0.000 0.245 603 I C 2.705 178.719 176.117 -0.172 0.000 1.104 603 I CA 1.110 62.357 61.300 -0.088 0.000 1.397 603 I CB -0.811 37.190 38.000 0.002 0.000 1.072 603 I HN 0.363 nan 8.210 nan 0.000 0.417 604 G N -0.039 108.631 108.800 -0.216 0.000 2.422 604 G HA2 -0.221 3.726 3.960 -0.021 0.000 0.218 604 G HA3 -0.221 3.726 3.960 -0.021 0.000 0.218 604 G C 1.677 176.390 174.900 -0.311 0.000 1.146 604 G CA 0.860 45.822 45.100 -0.231 0.000 0.769 604 G HN 0.405 nan 8.290 nan 0.000 0.547 605 C N -0.276 118.746 119.300 -0.464 0.000 2.435 605 C HA 0.002 4.449 4.460 -0.021 0.000 0.279 605 C C 2.745 177.403 174.990 -0.554 0.000 1.321 605 C CA 1.038 59.591 59.018 -0.776 0.000 1.752 605 C CB -0.750 26.187 27.740 -1.339 0.000 1.959 605 C HN 0.592 nan 8.230 nan 0.000 0.500 606 Q N 0.285 119.816 119.800 -0.449 0.000 2.079 606 Q HA -0.229 4.099 4.340 -0.021 0.000 0.200 606 Q C 2.340 177.955 176.000 -0.643 0.000 0.974 606 Q CA 1.386 56.913 55.803 -0.459 0.000 0.840 606 Q CB -0.189 28.298 28.738 -0.420 0.000 0.898 606 Q HN 0.713 nan 8.270 nan 0.000 0.430 607 Q N 0.012 119.462 119.800 -0.583 0.000 2.124 607 Q HA -0.157 4.170 4.340 -0.021 0.000 0.202 607 Q C 2.097 177.984 176.000 -0.188 0.000 0.977 607 Q CA 1.028 56.593 55.803 -0.396 0.000 0.850 607 Q CB -0.012 28.671 28.738 -0.091 0.000 0.901 607 Q HN 0.438 nan 8.270 nan 0.000 0.429 608 L N 0.136 121.275 121.223 -0.140 0.000 2.042 608 L HA -0.255 4.073 4.340 -0.021 0.000 0.210 608 L C 2.732 179.612 176.870 0.017 0.000 1.076 608 L CA 1.692 56.520 54.840 -0.019 0.000 0.749 608 L CB -0.473 41.634 42.059 0.080 0.000 0.893 608 L HN 0.073 nan 8.230 nan 0.000 0.432 609 K N -0.482 119.927 120.400 0.015 0.000 2.097 609 K HA -0.121 4.187 4.320 -0.021 0.000 0.205 609 K C 1.836 178.415 176.600 -0.035 0.000 1.050 609 K CA 1.319 57.623 56.287 0.028 0.000 0.938 609 K CB -0.142 32.383 32.500 0.042 0.000 0.718 609 K HN 0.455 nan 8.250 nan 0.000 0.442 610 E N -0.416 119.725 120.200 -0.098 0.000 2.166 610 E HA 0.035 4.372 4.350 -0.021 0.000 0.192 610 E C 1.786 178.388 176.600 0.004 0.000 0.967 610 E CA 0.923 57.293 56.400 -0.051 0.000 0.840 610 E CB 0.279 29.933 29.700 -0.077 0.000 0.795 610 E HN 0.613 nan 8.360 nan 0.000 0.470 611 E N -0.561 119.638 120.200 -0.000 0.000 2.465 611 E HA 0.160 4.497 4.350 -0.021 0.000 0.209 611 E C 0.878 177.486 176.600 0.014 0.000 0.951 611 E CA 0.383 56.801 56.400 0.030 0.000 0.997 611 E CB 1.124 30.863 29.700 0.065 0.000 1.025 611 E HN 0.269 nan 8.360 nan 0.000 0.500 612 G N 1.689 110.489 108.800 0.001 0.000 2.179 612 G HA2 -0.289 3.658 3.960 -0.021 0.000 0.260 612 G HA3 -0.289 3.658 3.960 -0.021 0.000 0.260 612 G C 0.351 175.252 174.900 0.002 0.000 0.977 612 G CA 0.579 45.680 45.100 0.001 0.000 0.641 612 G HN 0.370 nan 8.290 nan 0.000 0.533 613 V N -3.734 116.181 119.914 0.001 0.000 3.167 613 V HA 0.956 5.064 4.120 -0.021 0.000 0.310 613 V C -0.411 175.675 176.094 -0.012 0.000 1.207 613 V CA -0.658 61.642 62.300 0.000 0.000 1.059 613 V CB 2.230 34.059 31.823 0.011 0.000 1.079 613 V HN 1.358 nan 8.190 nan 0.000 0.446 614 V N 0.579 120.482 119.914 -0.019 0.000 2.777 614 V HA 0.587 4.695 4.120 -0.021 0.000 0.306 614 V C -1.814 174.263 176.094 -0.029 0.000 1.112 614 V CA -0.097 62.178 62.300 -0.042 0.000 0.917 614 V CB 1.907 33.673 31.823 -0.094 0.000 1.018 614 V HN 1.161 nan 8.190 nan 0.000 0.426 615 D N 5.035 125.425 120.400 -0.015 0.000 2.485 615 D HA 0.518 5.146 4.640 -0.021 0.000 0.256 615 D C 0.827 177.123 176.300 -0.006 0.000 1.141 615 D CA 0.394 54.398 54.000 0.006 0.000 0.942 615 D CB 1.583 42.398 40.800 0.025 0.000 1.003 615 D HN 0.683 nan 8.370 nan 0.000 0.507 616 A N 3.080 125.871 122.820 -0.049 0.000 1.930 616 A HA -0.150 4.157 4.320 -0.021 0.000 0.217 616 A C 1.899 179.555 177.584 0.120 0.000 1.175 616 A CA 0.732 52.716 52.037 -0.090 0.000 0.627 616 A CB -0.277 18.476 19.000 -0.413 0.000 0.815 616 A HN 0.528 nan 8.150 nan 0.000 0.443 617 L N 0.145 121.490 121.223 0.204 0.000 1.970 617 L HA -0.143 4.184 4.340 -0.021 0.000 0.212 617 L C 2.546 179.488 176.870 0.120 0.000 1.071 617 L CA 2.863 57.850 54.840 0.245 0.000 0.751 617 L CB -1.244 40.924 42.059 0.181 0.000 0.889 617 L HN 0.346 nan 8.230 nan 0.000 0.432 618 S N -0.712 115.030 115.700 0.070 0.000 2.370 618 S HA -0.207 4.250 4.470 -0.021 0.000 0.226 618 S C 2.118 176.737 174.600 0.031 0.000 1.033 618 S CA 1.764 59.985 58.200 0.035 0.000 1.011 618 S CB -0.544 62.670 63.200 0.025 0.000 0.852 618 S HN 0.491 nan 8.310 nan 0.000 0.457 619 I N 0.899 121.491 120.570 0.036 0.000 2.163 619 I HA -0.164 3.993 4.170 -0.021 0.000 0.243 619 I C 2.323 178.458 176.117 0.030 0.000 1.085 619 I CA 1.291 62.605 61.300 0.023 0.000 1.347 619 I CB -0.401 37.597 38.000 -0.004 0.000 1.044 619 I HN 0.220 nan 8.210 nan 0.000 0.408 620 V N -0.033 119.927 119.914 0.075 0.000 2.427 620 V HA -0.300 3.808 4.120 -0.021 0.000 0.248 620 V C 2.523 178.626 176.094 0.016 0.000 1.051 620 V CA 1.679 64.030 62.300 0.086 0.000 1.048 620 V CB -0.481 31.474 31.823 0.220 0.000 0.666 620 V HN 0.578 nan 8.190 nan 0.000 0.456 621 C N -0.608 118.692 119.300 0.000 0.000 2.429 621 C HA -0.146 4.302 4.460 -0.021 0.000 0.277 621 C C 2.850 177.820 174.990 -0.033 0.000 1.262 621 C CA 0.611 59.605 59.018 -0.039 0.000 1.733 621 C CB -0.960 26.758 27.740 -0.036 0.000 2.010 621 C HN 0.553 nan 8.230 nan 0.000 0.483 622 Q N 0.518 120.310 119.800 -0.014 0.000 2.079 622 Q HA -0.021 4.307 4.340 -0.021 0.000 0.200 622 Q C 2.269 178.264 176.000 -0.008 0.000 0.974 622 Q CA 1.159 56.956 55.803 -0.010 0.000 0.840 622 Q CB -0.636 28.102 28.738 -0.001 0.000 0.898 622 Q HN 0.676 nan 8.270 nan 0.000 0.430 623 L N 0.298 121.516 121.223 -0.007 0.000 2.042 623 L HA -0.199 4.129 4.340 -0.021 0.000 0.210 623 L C 2.500 179.357 176.870 -0.022 0.000 1.076 623 L CA 1.345 56.179 54.840 -0.010 0.000 0.749 623 L CB -0.333 41.717 42.059 -0.015 0.000 0.893 623 L HN 0.198 nan 8.230 nan 0.000 0.432 624 R N -1.088 119.385 120.500 -0.046 0.000 2.237 624 R HA -0.128 4.199 4.340 -0.021 0.000 0.219 624 R C 2.075 178.333 176.300 -0.070 0.000 1.080 624 R CA 0.847 56.896 56.100 -0.085 0.000 0.995 624 R CB -0.181 30.037 30.300 -0.138 0.000 0.875 624 R HN 0.237 nan 8.270 nan 0.000 0.462 625 M N 0.691 120.265 119.600 -0.043 0.000 2.229 625 M HA -0.105 4.362 4.480 -0.021 0.000 0.264 625 M C 0.904 177.200 176.300 -0.006 0.000 1.063 625 M CA 1.641 56.925 55.300 -0.027 0.000 1.114 625 M CB 0.136 32.725 32.600 -0.018 0.000 1.387 625 M HN -0.051 nan 8.290 nan 0.000 0.420 626 D N -0.619 119.783 120.400 0.004 0.000 2.183 626 D HA 0.063 4.691 4.640 -0.021 0.000 0.205 626 D C 0.509 176.823 176.300 0.023 0.000 0.962 626 D CA 0.666 54.683 54.000 0.028 0.000 0.849 626 D CB 0.226 41.054 40.800 0.047 0.000 0.978 626 D HN 0.210 nan 8.370 nan 0.000 0.488 627 R N 0.195 120.698 120.500 0.005 0.000 2.585 627 R HA 0.377 4.705 4.340 -0.021 0.000 0.288 627 R C -0.431 175.861 176.300 -0.014 0.000 1.194 627 R CA -0.365 55.743 56.100 0.012 0.000 1.006 627 R CB 1.078 31.390 30.300 0.021 0.000 1.229 627 R HN -0.019 nan 8.270 nan 0.000 0.412 628 G N 1.206 110.000 108.800 -0.009 0.000 2.287 628 G HA2 0.303 4.251 3.960 -0.021 0.000 0.235 628 G HA3 0.303 4.251 3.960 -0.021 0.000 0.235 628 G C 1.064 175.846 174.900 -0.196 0.000 1.258 628 G CA 0.785 45.800 45.100 -0.142 0.000 0.884 628 G HN 1.167 nan 8.290 nan 0.000 0.518 629 G N 1.530 110.017 108.800 -0.522 0.000 2.176 629 G HA2 -0.266 3.682 3.960 -0.021 0.000 0.253 629 G HA3 -0.266 3.682 3.960 -0.021 0.000 0.253 629 G C 0.668 175.535 174.900 -0.055 0.000 0.979 629 G CA 0.307 45.182 45.100 -0.374 0.000 0.641 629 G HN 0.681 nan 8.290 nan 0.000 0.530 630 M N 0.817 120.388 119.600 -0.048 0.000 2.284 630 M HA 0.310 4.778 4.480 -0.021 0.000 0.351 630 M C 1.259 177.600 176.300 0.068 0.000 1.443 630 M CA 0.882 56.188 55.300 0.011 0.000 1.031 630 M CB 0.242 32.838 32.600 -0.006 0.000 1.893 630 M HN 0.882 nan 8.290 nan 0.000 0.456 631 V N 3.549 123.526 119.914 0.104 0.000 3.964 631 V HA -0.216 3.892 4.120 -0.021 0.000 0.444 631 V C 0.815 177.066 176.094 0.261 0.000 0.680 631 V CA 0.623 63.036 62.300 0.188 0.000 1.854 631 V CB -1.359 30.633 31.823 0.283 0.000 2.264 631 V HN 1.008 nan 8.190 nan 0.000 0.491 632 Q N 3.062 122.968 119.800 0.176 0.000 2.204 632 Q HA 0.094 4.422 4.340 -0.021 0.000 0.198 632 Q C 1.174 177.336 176.000 0.270 0.000 0.946 632 Q CA 2.013 57.940 55.803 0.207 0.000 0.859 632 Q CB 0.408 29.212 28.738 0.110 0.000 0.946 632 Q HN 1.176 nan 8.270 nan 0.000 0.474 633 T N -3.214 111.366 114.554 0.043 0.000 2.942 633 T HA 0.461 4.798 4.350 -0.021 0.000 0.289 633 T C 0.926 175.098 174.700 -0.879 0.000 1.044 633 T CA -0.139 61.861 62.100 -0.167 0.000 1.023 633 T CB 1.271 70.107 68.868 -0.053 0.000 1.123 633 T HN 0.111 nan 8.240 nan 0.000 0.512 634 S N -0.342 114.826 115.700 -0.885 0.000 2.406 634 S HA -0.099 4.358 4.470 -0.021 0.000 0.228 634 S C 1.699 176.113 174.600 -0.309 0.000 1.020 634 S CA 1.016 58.672 58.200 -0.907 0.000 0.965 634 S CB -0.733 62.288 63.200 -0.298 0.000 0.798 634 S HN 0.840 nan 8.310 nan 0.000 0.488 635 E N 1.119 121.224 120.200 -0.159 0.000 2.077 635 E HA -0.226 4.111 4.350 -0.021 0.000 0.193 635 E C 2.299 178.933 176.600 0.055 0.000 0.989 635 E CA 1.308 57.699 56.400 -0.016 0.000 0.800 635 E CB -0.200 29.513 29.700 0.021 0.000 0.746 635 E HN 0.712 nan 8.360 nan 0.000 0.452 636 Q N -0.692 119.132 119.800 0.039 0.000 2.050 636 Q HA -0.213 4.115 4.340 -0.021 0.000 0.202 636 Q C 1.987 178.109 176.000 0.204 0.000 0.980 636 Q CA 1.698 57.613 55.803 0.186 0.000 0.840 636 Q CB -0.307 28.524 28.738 0.155 0.000 0.898 636 Q HN 0.366 nan 8.270 nan 0.000 0.424 637 Y N 1.804 122.036 120.300 -0.113 0.000 2.114 637 Y HA -0.298 4.243 4.550 -0.015 0.000 0.282 637 Y C 1.878 177.839 175.900 0.101 0.000 1.165 637 Y CA 1.879 59.969 58.100 -0.017 0.000 1.148 637 Y CB -0.027 38.331 38.460 -0.170 0.000 0.972 637 Y HN 0.148 nan 8.280 nan 0.000 0.504 638 E N -1.331 118.874 120.200 0.008 0.000 2.072 638 E HA -0.231 4.107 4.350 -0.021 0.000 0.191 638 E C 2.054 178.497 176.600 -0.263 0.000 0.985 638 E CA 1.208 57.493 56.400 -0.191 0.000 0.801 638 E CB -0.525 29.080 29.700 -0.159 0.000 0.750 638 E HN 0.495 nan 8.360 nan 0.000 0.452 639 F N 1.280 121.137 119.950 -0.155 0.000 2.161 639 F HA -0.204 4.314 4.527 -0.015 0.000 0.300 639 F C 2.045 177.821 175.800 -0.042 0.000 1.089 639 F CA 0.901 58.876 58.000 -0.041 0.000 1.282 639 F CB -0.128 38.898 39.000 0.044 0.000 1.010 639 F HN -0.204 nan 8.300 nan 0.000 0.485 640 V N -0.179 119.687 119.914 -0.081 0.000 2.343 640 V HA -0.329 3.779 4.120 -0.021 0.000 0.247 640 V C 2.235 178.128 176.094 -0.336 0.000 1.051 640 V CA 2.389 64.554 62.300 -0.225 0.000 1.036 640 V CB -0.949 30.776 31.823 -0.164 0.000 0.654 640 V HN 0.350 nan 8.190 nan 0.000 0.451 641 H N -1.025 117.817 119.070 -0.379 0.000 2.387 641 H HA -0.106 4.434 4.556 -0.025 0.000 0.299 641 H C 2.397 177.577 175.328 -0.247 0.000 1.090 641 H CA 1.757 57.603 56.048 -0.336 0.000 1.332 641 H CB -0.248 29.289 29.762 -0.374 0.000 1.386 641 H HN 0.466 nan 8.280 nan 0.000 0.516 642 H N -0.122 118.874 119.070 -0.123 0.000 2.352 642 H HA -0.057 4.488 4.556 -0.017 0.000 0.299 642 H C 2.338 177.512 175.328 -0.256 0.000 1.097 642 H CA 1.287 57.227 56.048 -0.181 0.000 1.311 642 H CB -0.637 28.995 29.762 -0.217 0.000 1.377 642 H HN 0.474 nan 8.280 nan 0.000 0.504 643 A N 0.974 123.621 122.820 -0.289 0.000 1.873 643 A HA -0.071 4.237 4.320 -0.021 0.000 0.215 643 A C 2.741 180.233 177.584 -0.153 0.000 1.186 643 A CA 1.052 52.917 52.037 -0.287 0.000 0.616 643 A CB -0.880 17.868 19.000 -0.419 0.000 0.823 643 A HN 0.290 nan 8.150 nan 0.000 0.442 644 L N -0.887 120.224 121.223 -0.186 0.000 2.079 644 L HA -0.265 4.062 4.340 -0.021 0.000 0.210 644 L C 2.746 179.602 176.870 -0.023 0.000 1.081 644 L CA 1.204 55.964 54.840 -0.132 0.000 0.752 644 L CB -0.791 41.133 42.059 -0.225 0.000 0.896 644 L HN 0.510 nan 8.230 nan 0.000 0.433 645 C N -0.502 118.781 119.300 -0.028 0.000 2.432 645 C HA -0.157 4.290 4.460 -0.021 0.000 0.277 645 C C 2.744 177.741 174.990 0.011 0.000 1.249 645 C CA 0.547 59.570 59.018 0.008 0.000 1.725 645 C CB -0.602 27.160 27.740 0.036 0.000 2.028 645 C HN 0.435 nan 8.230 nan 0.000 0.477 646 L N -0.262 120.963 121.223 0.003 0.000 2.079 646 L HA -0.151 4.177 4.340 -0.021 0.000 0.210 646 L C 2.182 179.062 176.870 0.017 0.000 1.081 646 L CA 1.909 56.747 54.840 -0.003 0.000 0.752 646 L CB -1.090 40.958 42.059 -0.019 0.000 0.896 646 L HN 0.511 nan 8.230 nan 0.000 0.433 647 Y N 0.084 120.334 120.300 -0.084 0.000 2.181 647 Y HA -0.237 4.302 4.550 -0.018 0.000 0.288 647 Y C 2.634 178.493 175.900 -0.069 0.000 1.146 647 Y CA 2.083 60.134 58.100 -0.082 0.000 1.164 647 Y CB -0.163 38.232 38.460 -0.108 0.000 0.982 647 Y HN 0.332 nan 8.280 nan 0.000 0.515 648 E N 0.239 120.448 120.200 0.014 0.000 2.110 648 E HA -0.208 4.130 4.350 -0.021 0.000 0.193 648 E C 2.163 178.699 176.600 -0.106 0.000 0.988 648 E CA 1.587 57.959 56.400 -0.047 0.000 0.804 648 E CB -0.343 29.362 29.700 0.009 0.000 0.745 648 E HN 0.601 nan 8.360 nan 0.000 0.458 649 S N 0.207 115.857 115.700 -0.085 0.000 2.469 649 S HA -0.098 4.360 4.470 -0.021 0.000 0.238 649 S C 1.796 176.327 174.600 -0.114 0.000 0.998 649 S CA 0.759 58.911 58.200 -0.080 0.000 0.957 649 S CB 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4.320 -0.021 0.000 0.230 653 A C 1.328 178.897 177.584 -0.025 0.000 1.051 653 A CA 0.171 52.190 52.037 -0.030 0.000 0.754 653 A CB -0.203 18.782 19.000 -0.024 0.000 0.979 653 A HN 1.008 nan 8.150 nan 0.000 0.510 654 E N 0.201 120.389 120.200 -0.020 0.000 2.051 654 E HA 0.002 4.340 4.350 -0.021 0.000 0.192 654 E C 0.872 177.464 176.600 -0.012 0.000 0.991 654 E CA 1.778 58.169 56.400 -0.016 0.000 0.799 654 E CB -0.097 29.596 29.700 -0.012 0.000 0.748 654 E HN 1.432 nan 8.360 nan 0.000 0.449 655 T N 0.000 114.548 114.554 -0.010 0.000 3.816 655 T HA 0.000 4.338 4.350 -0.021 0.000 0.228 655 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 655 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 655 T HN 0.000 nan 8.240 nan 0.000 0.658