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 3c6h_1_A DATA FIRST_RESID 367 DATA SEQUENCE LSRLSFIDVV NDNGFYQFEK PKEGRKYVAT LDCSXXXXXD YHALQIIDIT DATA SEQUENCE EFPYKQVAVY HSNTTSHFIL PDIVFKYLMM YNECPVYIEL NSTGVSIAKS DATA SEQUENCE LAMDLEYDNI ICDSFIDLGM KQSKRSKAMG CSALKDLIEK DKLIINHKGT DATA SEQUENCE IQELRTFSEK XXXXXXXXXF HDDLVMSLVI FGWLTTQEKF AEYAGK 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 367 L HA 0.000 nan 4.340 nan 0.000 0.249 367 L C 0.000 176.877 176.870 0.011 0.000 1.165 367 L CA 0.000 54.852 54.840 0.020 0.000 0.813 367 L CB 0.000 42.075 42.059 0.027 0.000 0.961 368 S N 1.082 116.789 115.700 0.012 0.000 2.742 368 S HA -0.198 4.308 4.470 0.060 0.000 0.278 368 S C 1.025 175.620 174.600 -0.007 0.000 1.001 368 S CA 1.109 59.312 58.200 0.005 0.000 1.008 368 S CB -0.756 62.447 63.200 0.006 0.000 0.773 368 S HN 0.229 nan 8.310 nan 0.000 0.545 369 R N -0.277 120.218 120.500 -0.010 0.000 2.472 369 R HA 0.321 4.697 4.340 0.060 0.000 0.279 369 R C -0.316 175.969 176.300 -0.025 0.000 0.953 369 R CA -0.073 56.016 56.100 -0.019 0.000 1.088 369 R CB 0.399 30.690 30.300 -0.016 0.000 1.197 369 R HN 0.322 nan 8.270 nan 0.000 0.536 370 L N 1.783 122.995 121.223 -0.017 0.000 2.290 370 L HA 0.295 4.671 4.340 0.060 0.000 0.284 370 L C 0.203 177.053 176.870 -0.032 0.000 1.078 370 L CA -0.299 54.530 54.840 -0.018 0.000 0.815 370 L CB 1.375 43.434 42.059 0.000 0.000 1.162 370 L HN 0.116 nan 8.230 nan 0.000 0.435 371 S N 2.562 118.224 115.700 -0.062 0.000 2.677 371 S HA 0.830 5.337 4.470 0.060 0.000 0.304 371 S C -0.692 173.858 174.600 -0.084 0.000 1.108 371 S CA -0.767 57.343 58.200 -0.151 0.000 0.944 371 S CB 2.031 65.119 63.200 -0.187 0.000 1.127 371 S HN 0.412 nan 8.310 nan 0.000 0.511 372 F N -0.870 119.041 119.950 -0.065 0.000 2.603 372 F HA 0.779 5.345 4.527 0.065 0.000 0.317 372 F C -1.108 174.688 175.800 -0.007 0.000 1.066 372 F CA -1.572 56.380 58.000 -0.079 0.000 0.941 372 F CB 0.935 39.878 39.000 -0.096 0.000 1.291 372 F HN 0.316 nan 8.300 nan 0.000 0.472 373 I N 1.867 122.640 120.570 0.338 0.000 2.315 373 I HA 0.130 4.336 4.170 0.060 0.000 0.291 373 I C -0.398 176.047 176.117 0.548 0.000 1.006 373 I CA -0.306 61.203 61.300 0.349 0.000 1.265 373 I CB 0.911 39.120 38.000 0.349 0.000 1.387 373 I HN 0.694 nan 8.210 nan 0.000 0.475 374 D N 6.482 127.158 120.400 0.461 0.000 2.608 374 D HA 0.159 4.835 4.640 0.060 0.000 0.224 374 D C 0.132 176.577 176.300 0.241 0.000 1.123 374 D CA -0.087 54.149 54.000 0.392 0.000 1.030 374 D CB 0.046 41.069 40.800 0.371 0.000 1.093 374 D HN 0.322 nan 8.370 nan 0.000 0.497 375 V N 0.814 120.878 119.914 0.249 0.000 2.881 375 V HA 0.351 4.507 4.120 0.060 0.000 0.303 375 V C 0.856 176.968 176.094 0.030 0.000 1.070 375 V CA -0.997 61.344 62.300 0.067 0.000 1.074 375 V CB 1.113 32.837 31.823 -0.165 0.000 1.012 375 V HN 0.185 nan 8.190 nan 0.000 0.482 376 V N 1.863 121.743 119.914 -0.057 0.000 2.740 376 V HA 0.279 4.435 4.120 0.060 0.000 0.303 376 V C 0.711 176.640 176.094 -0.275 0.000 1.054 376 V CA -0.271 61.969 62.300 -0.099 0.000 1.106 376 V CB 0.898 32.676 31.823 -0.075 0.000 0.957 376 V HN 1.070 nan 8.190 nan 0.000 0.486 377 N N 3.717 122.217 118.700 -0.333 0.000 2.549 377 N HA -0.011 4.765 4.740 0.060 0.000 0.267 377 N C 0.072 175.361 175.510 -0.370 0.000 1.182 377 N CA 0.025 52.683 53.050 -0.653 0.000 1.019 377 N CB -0.054 38.185 38.487 -0.412 0.000 1.380 377 N HN 0.922 nan 8.380 nan 0.000 0.505 378 D N 3.052 123.261 120.400 -0.318 0.000 2.662 378 D HA -0.058 4.618 4.640 0.060 0.000 0.228 378 D C 0.060 176.371 176.300 0.018 0.000 1.093 378 D CA 0.103 54.055 54.000 -0.080 0.000 1.075 378 D CB -1.048 39.774 40.800 0.037 0.000 1.122 378 D HN 0.559 nan 8.370 nan 0.000 0.475 379 N N 1.600 120.290 118.700 -0.017 0.000 2.780 379 N HA -0.210 4.566 4.740 0.060 0.000 0.247 379 N C 0.939 176.538 175.510 0.147 0.000 1.076 379 N CA 1.722 54.811 53.050 0.064 0.000 0.688 379 N CB -1.210 37.340 38.487 0.105 0.000 0.957 379 N HN 0.572 nan 8.380 nan 0.000 0.551 380 G N -0.954 107.853 108.800 0.012 0.000 2.299 380 G HA2 -0.311 3.685 3.960 0.060 0.000 0.237 380 G HA3 -0.311 3.685 3.960 0.060 0.000 0.237 380 G C 0.049 174.976 174.900 0.046 0.000 1.027 380 G CA 0.189 45.287 45.100 -0.003 0.000 0.619 380 G HN 0.758 nan 8.290 nan 0.000 0.513 381 F N 2.727 122.671 119.950 -0.010 0.000 2.404 381 F HA 0.717 5.275 4.527 0.052 0.000 0.358 381 F C -0.263 175.355 175.800 -0.304 0.000 1.120 381 F CA -1.696 56.257 58.000 -0.078 0.000 1.144 381 F CB 0.362 39.303 39.000 -0.099 0.000 1.133 381 F HN 0.123 nan 8.300 nan 0.000 0.495 382 Y N 5.017 124.770 120.300 -0.913 0.000 2.331 382 Y HA 0.350 4.933 4.550 0.055 0.000 0.338 382 Y C -0.049 175.026 175.900 -1.376 0.000 0.976 382 Y CA -0.654 56.877 58.100 -0.947 0.000 1.137 382 Y CB 1.280 39.334 38.460 -0.676 0.000 1.172 382 Y HN 0.521 nan 8.280 nan 0.000 0.478 383 Q N 3.188 122.325 119.800 -1.106 0.000 2.325 383 Q HA 0.356 4.732 4.340 0.060 0.000 0.270 383 Q C -1.031 174.517 176.000 -0.753 0.000 1.020 383 Q CA -0.452 54.853 55.803 -0.830 0.000 0.785 383 Q CB 0.771 29.268 28.738 -0.401 0.000 1.259 383 Q HN 0.809 nan 8.270 nan 0.000 0.452 384 F N 1.551 121.456 119.950 -0.074 0.000 2.678 384 F HA 0.325 4.888 4.527 0.060 0.000 0.291 384 F C 0.073 175.898 175.800 0.041 0.000 1.123 384 F CA 0.026 58.023 58.000 -0.005 0.000 1.395 384 F CB 0.875 39.867 39.000 -0.013 0.000 1.121 384 F HN 0.437 nan 8.300 nan 0.000 0.592 385 E N -0.115 120.202 120.200 0.194 0.000 2.335 385 E HA 0.287 4.673 4.350 0.060 0.000 0.280 385 E C -0.944 175.794 176.600 0.230 0.000 0.918 385 E CA -0.800 55.719 56.400 0.198 0.000 0.765 385 E CB 2.413 32.252 29.700 0.232 0.000 1.218 385 E HN -0.039 nan 8.360 nan 0.000 0.425 386 K N 2.044 122.537 120.400 0.154 0.000 2.090 386 K HA 0.371 4.728 4.320 0.060 0.000 0.250 386 K C -2.222 174.404 176.600 0.043 0.000 1.004 386 K CA -1.834 54.493 56.287 0.066 0.000 0.919 386 K CB 0.403 32.915 32.500 0.020 0.000 1.045 386 K HN 0.278 nan 8.250 nan 0.000 0.471 387 P HA 0.034 nan 4.420 nan 0.000 0.267 387 P C -1.359 176.014 177.300 0.121 0.000 1.205 387 P CA 0.214 63.304 63.100 -0.017 0.000 0.765 387 P CB 0.442 31.952 31.700 -0.318 0.000 0.828 388 K N 2.904 123.447 120.400 0.239 0.000 2.394 388 K HA 0.222 4.578 4.320 0.060 0.000 0.260 388 K C 0.218 176.866 176.600 0.080 0.000 0.967 388 K CA -0.768 55.597 56.287 0.129 0.000 0.855 388 K CB 1.417 33.994 32.500 0.128 0.000 1.101 388 K HN 0.377 nan 8.250 nan 0.000 0.433 389 E N 0.864 121.094 120.200 0.050 0.000 2.467 389 E HA -0.057 4.329 4.350 0.060 0.000 0.264 389 E C 1.194 177.795 176.600 0.002 0.000 1.020 389 E CA 1.008 57.423 56.400 0.024 0.000 0.945 389 E CB 0.420 30.133 29.700 0.021 0.000 0.942 389 E HN 0.925 nan 8.360 nan 0.000 0.449 390 G N 2.363 111.152 108.800 -0.019 0.000 2.258 390 G HA2 -0.246 3.750 3.960 0.060 0.000 0.233 390 G HA3 -0.246 3.750 3.960 0.060 0.000 0.233 390 G C 0.169 175.030 174.900 -0.065 0.000 1.006 390 G CA -0.058 45.026 45.100 -0.028 0.000 0.620 390 G HN 0.363 nan 8.290 nan 0.000 0.511 391 R N 0.939 121.362 120.500 -0.129 0.000 2.349 391 R HA 0.535 4.911 4.340 0.060 0.000 0.299 391 R C -0.079 175.958 176.300 -0.439 0.000 1.027 391 R CA -0.378 55.574 56.100 -0.245 0.000 0.958 391 R CB 1.005 31.144 30.300 -0.269 0.000 1.047 391 R HN 0.314 nan 8.270 nan 0.000 0.468 392 K N 3.344 123.560 120.400 -0.306 0.000 2.263 392 K HA 0.290 4.646 4.320 0.060 0.000 0.272 392 K C -0.648 175.848 176.600 -0.174 0.000 1.033 392 K CA -0.362 55.798 56.287 -0.211 0.000 0.884 392 K CB 1.013 33.490 32.500 -0.038 0.000 1.107 392 K HN 0.340 nan 8.250 nan 0.000 0.460 393 Y N 0.423 120.804 120.300 0.135 0.000 2.480 393 Y HA 0.574 5.162 4.550 0.063 0.000 0.323 393 Y C 0.208 176.161 175.900 0.090 0.000 1.267 393 Y CA -1.060 57.102 58.100 0.103 0.000 1.336 393 Y CB 1.090 39.618 38.460 0.114 0.000 1.361 393 Y HN 0.178 nan 8.280 nan 0.000 0.518 394 V N 0.096 120.151 119.914 0.236 0.000 2.969 394 V HA 0.846 5.002 4.120 0.060 0.000 0.304 394 V C -1.605 174.521 176.094 0.053 0.000 1.192 394 V CA -0.714 61.668 62.300 0.138 0.000 0.962 394 V CB 1.758 33.703 31.823 0.202 0.000 1.045 394 V HN 0.970 nan 8.190 nan 0.000 0.428 395 A N 3.562 126.413 122.820 0.051 0.000 2.371 395 A HA 0.981 5.337 4.320 0.060 0.000 0.311 395 A C -0.284 177.347 177.584 0.078 0.000 1.068 395 A CA -0.076 51.972 52.037 0.019 0.000 0.744 395 A CB 1.922 20.930 19.000 0.014 0.000 1.239 395 A HN 1.315 nan 8.150 nan 0.000 0.435 396 T N -0.448 114.139 114.554 0.057 0.000 2.893 396 T HA 0.693 5.079 4.350 0.060 0.000 0.291 396 T C -0.959 173.764 174.700 0.038 0.000 1.028 396 T CA -0.634 61.522 62.100 0.093 0.000 0.995 396 T CB 1.401 70.349 68.868 0.133 0.000 1.051 396 T HN 1.154 nan 8.240 nan 0.000 0.470 397 L N 1.676 122.912 121.223 0.021 0.000 2.410 397 L HA 0.778 5.154 4.340 0.060 0.000 0.270 397 L C -1.762 175.100 176.870 -0.012 0.000 0.983 397 L CA -0.406 54.445 54.840 0.018 0.000 0.822 397 L CB 2.120 44.196 42.059 0.028 0.000 1.285 397 L HN 0.900 nan 8.230 nan 0.000 0.409 398 D N 3.874 124.280 120.400 0.010 0.000 2.471 398 D HA 0.476 5.152 4.640 0.060 0.000 0.245 398 D C -0.717 175.606 176.300 0.039 0.000 1.116 398 D CA -0.126 53.875 54.000 0.002 0.000 0.853 398 D CB 1.048 41.849 40.800 0.002 0.000 1.123 398 D HN 0.698 nan 8.370 nan 0.000 0.540 399 C N 2.049 121.339 119.300 -0.016 0.000 2.365 399 C HA 0.712 5.208 4.460 0.060 0.000 0.374 399 C C 1.191 176.224 174.990 0.071 0.000 1.318 399 C CA -0.654 58.322 59.018 -0.071 0.000 2.239 399 C CB 0.513 28.121 27.740 -0.220 0.000 2.144 399 C HN 0.832 nan 8.230 nan 0.000 0.581 407 Y N 0.135 120.543 120.300 0.179 0.000 2.587 407 Y HA 0.473 5.057 4.550 0.056 0.000 0.337 407 Y C 0.609 176.652 175.900 0.239 0.000 1.065 407 Y CA -0.864 57.305 58.100 0.114 0.000 1.126 407 Y CB 1.461 40.002 38.460 0.135 0.000 1.279 407 Y HN 0.237 nan 8.280 nan 0.000 0.489 408 H N 0.446 119.701 119.070 0.307 0.000 2.548 408 H HA 0.629 5.234 4.556 0.081 0.000 0.331 408 H C -0.811 174.665 175.328 0.246 0.000 1.093 408 H CA -0.727 55.468 56.048 0.245 0.000 1.367 408 H CB 0.990 30.927 29.762 0.291 0.000 1.455 408 H HN 0.657 nan 8.280 nan 0.000 0.519 409 A N 4.252 127.241 122.820 0.281 0.000 2.410 409 A HA 0.301 4.657 4.320 0.060 0.000 0.289 409 A C -1.240 176.408 177.584 0.107 0.000 1.200 409 A CA -0.570 51.540 52.037 0.121 0.000 0.751 409 A CB 0.565 19.551 19.000 -0.023 0.000 1.161 409 A HN 0.505 nan 8.150 nan 0.000 0.459 410 L N 2.629 123.949 121.223 0.160 0.000 2.262 410 L HA 0.431 4.807 4.340 0.060 0.000 0.288 410 L C -0.479 176.392 176.870 0.002 0.000 1.035 410 L CA 0.127 55.044 54.840 0.129 0.000 0.820 410 L CB 1.146 43.358 42.059 0.256 0.000 1.204 410 L HN 0.646 nan 8.230 nan 0.000 0.424 411 Q N 6.304 126.070 119.800 -0.056 0.000 2.303 411 Q HA 0.447 4.823 4.340 0.060 0.000 0.257 411 Q C -0.875 175.026 176.000 -0.164 0.000 0.941 411 Q CA -0.121 55.598 55.803 -0.140 0.000 0.931 411 Q CB 2.320 30.959 28.738 -0.166 0.000 1.215 411 Q HN 0.646 nan 8.270 nan 0.000 0.437 412 I N 4.690 125.124 120.570 -0.227 0.000 2.355 412 I HA 0.358 4.564 4.170 0.060 0.000 0.288 412 I C -0.250 175.689 176.117 -0.296 0.000 0.999 412 I CA -0.587 60.536 61.300 -0.296 0.000 1.163 412 I CB 0.996 38.687 38.000 -0.514 0.000 1.316 412 I HN 0.313 nan 8.210 nan 0.000 0.454 413 I N 4.402 124.824 120.570 -0.246 0.000 2.750 413 I HA 0.369 4.575 4.170 0.060 0.000 0.308 413 I C -0.232 175.911 176.117 0.042 0.000 1.016 413 I CA -0.532 60.638 61.300 -0.216 0.000 1.098 413 I CB 1.952 39.612 38.000 -0.566 0.000 1.279 413 I HN 0.464 nan 8.210 nan 0.000 0.454 414 D N 4.524 125.005 120.400 0.136 0.000 2.373 414 D HA 0.344 5.020 4.640 0.060 0.000 0.227 414 D C 0.793 177.194 176.300 0.168 0.000 1.091 414 D CA -0.336 53.836 54.000 0.287 0.000 0.840 414 D CB 1.161 42.166 40.800 0.342 0.000 1.060 414 D HN 0.517 nan 8.370 nan 0.000 0.502 415 I N 0.410 121.034 120.570 0.090 0.000 3.875 415 I HA 0.077 4.283 4.170 0.060 0.000 0.329 415 I C 1.158 177.436 176.117 0.269 0.000 1.295 415 I CA -0.389 60.883 61.300 -0.046 0.000 1.129 415 I CB 0.009 38.010 38.000 0.002 0.000 1.008 415 I HN 0.040 nan 8.210 nan 0.000 0.413 416 T N 1.495 116.181 114.554 0.220 0.000 3.101 416 T HA -0.119 4.267 4.350 0.060 0.000 0.214 416 T C 0.609 175.463 174.700 0.257 0.000 1.259 416 T CA 0.639 62.843 62.100 0.174 0.000 1.832 416 T CB -0.347 68.579 68.868 0.096 0.000 1.077 416 T HN 0.419 nan 8.240 nan 0.000 0.356 417 E N 1.587 121.912 120.200 0.209 0.000 2.585 417 E HA -0.045 4.341 4.350 0.060 0.000 0.252 417 E C 0.179 176.939 176.600 0.265 0.000 0.981 417 E CA -0.028 56.489 56.400 0.194 0.000 0.943 417 E CB -0.021 29.759 29.700 0.132 0.000 0.923 417 E HN 0.499 nan 8.360 nan 0.000 0.486 418 F N 4.130 124.075 119.950 -0.009 0.000 2.706 418 F HA -0.040 4.523 4.527 0.059 0.000 0.295 418 F C -1.192 174.435 175.800 -0.288 0.000 1.228 418 F CA -1.145 56.717 58.000 -0.230 0.000 1.474 418 F CB 0.268 39.171 39.000 -0.162 0.000 1.120 418 F HN 0.225 nan 8.300 nan 0.000 0.605 419 P HA 0.070 nan 4.420 nan 0.000 0.283 419 P C -1.290 176.123 177.300 0.188 0.000 1.412 419 P CA 0.091 63.177 63.100 -0.022 0.000 0.912 419 P CB 0.183 31.890 31.700 0.012 0.000 1.132 420 Y N 2.383 122.802 120.300 0.199 0.000 2.304 420 Y HA 0.362 4.949 4.550 0.061 0.000 0.327 420 Y C 1.181 177.148 175.900 0.113 0.000 1.209 420 Y CA -0.605 57.619 58.100 0.205 0.000 1.299 420 Y CB 0.972 39.609 38.460 0.294 0.000 1.249 420 Y HN 0.260 nan 8.280 nan 0.000 0.519 421 K N 1.338 121.897 120.400 0.265 0.000 2.482 421 K HA 0.267 4.623 4.320 0.060 0.000 0.251 421 K C -1.014 175.613 176.600 0.045 0.000 0.936 421 K CA -0.926 55.441 56.287 0.133 0.000 0.791 421 K CB 2.278 34.868 32.500 0.149 0.000 1.213 421 K HN 0.518 nan 8.250 nan 0.000 0.428 422 Q N 3.142 122.918 119.800 -0.039 0.000 2.361 422 Q HA 0.117 4.493 4.340 0.060 0.000 0.250 422 Q C 0.433 176.410 176.000 -0.038 0.000 1.023 422 Q CA -0.346 55.390 55.803 -0.113 0.000 0.915 422 Q CB 0.829 29.455 28.738 -0.187 0.000 1.238 422 Q HN 0.703 nan 8.270 nan 0.000 0.451 423 V N 1.001 120.904 119.914 -0.019 0.000 3.307 423 V HA 0.544 4.700 4.120 0.060 0.000 0.253 423 V C 0.403 176.545 176.094 0.081 0.000 1.149 423 V CA 0.688 63.037 62.300 0.083 0.000 1.112 423 V CB 0.090 31.940 31.823 0.046 0.000 0.777 423 V HN 0.600 nan 8.190 nan 0.000 0.464 424 A N -0.601 122.148 122.820 -0.117 0.000 2.594 424 A HA 0.834 5.190 4.320 0.060 0.000 0.295 424 A C -1.242 176.193 177.584 -0.249 0.000 1.071 424 A CA -0.417 51.458 52.037 -0.271 0.000 0.685 424 A CB 2.270 21.050 19.000 -0.366 0.000 1.285 424 A HN 0.479 nan 8.150 nan 0.000 0.405 425 V N 1.144 120.853 119.914 -0.342 0.000 2.808 425 V HA 0.465 4.621 4.120 0.060 0.000 0.308 425 V C -1.612 174.401 176.094 -0.135 0.000 1.099 425 V CA -0.461 61.666 62.300 -0.287 0.000 0.920 425 V CB 1.934 33.399 31.823 -0.597 0.000 1.014 425 V HN 0.923 nan 8.190 nan 0.000 0.425 426 Y N 4.088 124.338 120.300 -0.084 0.000 2.328 426 Y HA 0.634 5.194 4.550 0.017 0.000 0.337 426 Y C -0.489 175.522 175.900 0.184 0.000 0.966 426 Y CA -0.445 57.713 58.100 0.098 0.000 1.136 426 Y CB 1.082 39.637 38.460 0.159 0.000 1.170 426 Y HN 0.793 nan 8.280 nan 0.000 0.470 427 H N 4.377 123.129 119.070 -0.530 0.000 2.689 427 H HA 0.614 5.210 4.556 0.066 0.000 0.346 427 H C -1.468 173.639 175.328 -0.368 0.000 1.037 427 H CA -0.483 55.354 56.048 -0.352 0.000 1.234 427 H CB 1.474 31.112 29.762 -0.207 0.000 1.572 427 H HN 0.683 nan 8.280 nan 0.000 0.524 428 S N 3.415 119.058 115.700 -0.096 0.000 2.578 428 S HA 0.042 4.548 4.470 0.060 0.000 0.285 428 S C -1.206 173.418 174.600 0.040 0.000 1.126 428 S CA -0.858 57.323 58.200 -0.032 0.000 0.878 428 S CB 0.717 63.818 63.200 -0.165 0.000 1.091 428 S HN 0.912 nan 8.310 nan 0.000 0.450 429 N N 1.286 119.909 118.700 -0.129 0.000 2.351 429 N HA 0.170 4.946 4.740 0.060 0.000 0.254 429 N C 0.361 175.691 175.510 -0.301 0.000 1.241 429 N CA 0.262 53.042 53.050 -0.450 0.000 0.883 429 N CB 0.727 38.585 38.487 -1.048 0.000 1.202 429 N HN 0.598 nan 8.380 nan 0.000 0.512 430 T N -5.000 109.437 114.554 -0.194 0.000 3.130 430 T HA 0.216 4.602 4.350 0.060 0.000 0.288 430 T C -0.073 174.604 174.700 -0.037 0.000 0.936 430 T CA -0.119 61.920 62.100 -0.102 0.000 0.897 430 T CB -0.289 68.547 68.868 -0.053 0.000 1.178 430 T HN -0.017 nan 8.240 nan 0.000 0.543 431 T N 2.399 116.927 114.554 -0.044 0.000 2.875 431 T HA 0.567 4.953 4.350 0.060 0.000 0.284 431 T C -0.010 174.767 174.700 0.129 0.000 0.995 431 T CA -0.430 61.728 62.100 0.097 0.000 1.060 431 T CB 1.609 70.634 68.868 0.261 0.000 0.967 431 T HN 0.262 nan 8.240 nan 0.000 0.476 432 S N 2.030 117.811 115.700 0.136 0.000 2.505 432 S HA 0.017 4.523 4.470 0.060 0.000 0.276 432 S C 1.758 176.406 174.600 0.080 0.000 1.274 432 S CA -0.751 57.506 58.200 0.095 0.000 1.053 432 S CB 0.042 63.314 63.200 0.120 0.000 0.919 432 S HN 0.876 nan 8.310 nan 0.000 0.490 433 H N 4.660 123.735 119.070 0.007 0.000 2.539 433 H HA -0.130 4.459 4.556 0.056 0.000 0.292 433 H C 0.977 176.270 175.328 -0.058 0.000 1.069 433 H CA 1.273 57.291 56.048 -0.051 0.000 1.244 433 H CB -0.473 29.181 29.762 -0.181 0.000 1.365 433 H HN 0.684 nan 8.280 nan 0.000 0.575 434 F N 0.927 120.633 119.950 -0.407 0.000 2.146 434 F HA -0.021 4.531 4.527 0.042 0.000 0.298 434 F C 2.489 178.224 175.800 -0.109 0.000 1.096 434 F CA 0.787 58.617 58.000 -0.284 0.000 1.275 434 F CB -0.402 38.438 39.000 -0.266 0.000 1.008 434 F HN 0.236 nan 8.300 nan 0.000 0.480 435 I N -0.904 119.745 120.570 0.132 0.000 3.427 435 I HA 0.001 4.207 4.170 0.060 0.000 0.288 435 I C 1.922 178.070 176.117 0.052 0.000 1.249 435 I CA 0.396 61.742 61.300 0.077 0.000 1.421 435 I CB -0.465 37.580 38.000 0.076 0.000 1.086 435 I HN -0.006 nan 8.210 nan 0.000 0.448 436 L N 2.372 123.645 121.223 0.084 0.000 2.021 436 L HA -0.131 4.245 4.340 0.060 0.000 0.215 436 L C -0.626 176.242 176.870 -0.003 0.000 1.074 436 L CA 2.486 57.369 54.840 0.071 0.000 0.760 436 L CB -2.026 40.088 42.059 0.092 0.000 0.889 436 L HN 0.143 nan 8.230 nan 0.000 0.433 437 P HA -0.154 nan 4.420 nan 0.000 0.217 437 P C 1.098 178.375 177.300 -0.038 0.000 1.148 437 P CA 1.811 64.898 63.100 -0.023 0.000 0.828 437 P CB -0.134 31.552 31.700 -0.024 0.000 0.783 438 D N -0.838 119.530 120.400 -0.053 0.000 2.097 438 D HA -0.093 4.583 4.640 0.060 0.000 0.197 438 D C 2.039 178.279 176.300 -0.101 0.000 0.984 438 D CA 1.064 55.031 54.000 -0.055 0.000 0.826 438 D CB -0.396 40.367 40.800 -0.061 0.000 0.973 438 D HN 0.206 nan 8.370 nan 0.000 0.460 439 I N 1.055 121.523 120.570 -0.169 0.000 2.127 439 I HA -0.245 3.961 4.170 0.060 0.000 0.241 439 I C 2.631 178.508 176.117 -0.400 0.000 1.075 439 I CA 0.761 61.845 61.300 -0.360 0.000 1.334 439 I CB -0.353 37.435 38.000 -0.353 0.000 1.040 439 I HN -0.133 nan 8.210 nan 0.000 0.405 440 V N 0.749 120.555 119.914 -0.179 0.000 2.255 440 V HA -0.329 3.827 4.120 0.060 0.000 0.247 440 V C 2.328 178.348 176.094 -0.124 0.000 1.051 440 V CA 2.125 64.377 62.300 -0.080 0.000 1.018 440 V CB -0.781 31.019 31.823 -0.039 0.000 0.641 440 V HN 0.338 nan 8.190 nan 0.000 0.445 441 F N 1.280 121.058 119.950 -0.287 0.000 2.087 441 F HA -0.301 4.259 4.527 0.055 0.000 0.299 441 F C 2.522 178.155 175.800 -0.278 0.000 1.100 441 F CA 2.503 60.317 58.000 -0.310 0.000 1.226 441 F CB -0.430 38.451 39.000 -0.199 0.000 0.983 441 F HN 0.061 nan 8.300 nan 0.000 0.479 442 K N -0.868 119.359 120.400 -0.290 0.000 2.020 442 K HA -0.268 4.088 4.320 0.060 0.000 0.212 442 K C 2.097 178.416 176.600 -0.469 0.000 1.050 442 K CA 2.314 58.313 56.287 -0.480 0.000 0.929 442 K CB -0.643 31.440 32.500 -0.694 0.000 0.714 442 K HN 0.339 nan 8.250 nan 0.000 0.443 443 Y N 0.907 121.074 120.300 -0.222 0.000 2.314 443 Y HA -0.058 4.520 4.550 0.047 0.000 0.293 443 Y C 2.023 177.908 175.900 -0.024 0.000 1.129 443 Y CA 0.655 58.675 58.100 -0.132 0.000 1.201 443 Y CB -0.333 38.057 38.460 -0.117 0.000 0.999 443 Y HN 0.031 nan 8.280 nan 0.000 0.541 444 L N -1.365 119.843 121.223 -0.024 0.000 2.056 444 L HA -0.213 4.163 4.340 0.060 0.000 0.207 444 L C 2.338 179.208 176.870 0.001 0.000 1.078 444 L CA 0.940 55.755 54.840 -0.042 0.000 0.749 444 L CB -0.437 41.431 42.059 -0.317 0.000 0.901 444 L HN 0.224 nan 8.230 nan 0.000 0.433 445 M N -0.768 118.720 119.600 -0.187 0.000 2.117 445 M HA -0.246 4.270 4.480 0.060 0.000 0.262 445 M C 2.327 178.594 176.300 -0.055 0.000 1.065 445 M CA 1.753 56.962 55.300 -0.152 0.000 1.114 445 M CB -0.839 31.515 32.600 -0.410 0.000 1.361 445 M HN 0.303 nan 8.290 nan 0.000 0.408 446 M N -1.016 118.544 119.600 -0.065 0.000 2.195 446 M HA -0.241 4.275 4.480 0.060 0.000 0.260 446 M C 0.084 176.304 176.300 -0.134 0.000 1.066 446 M CA 1.697 56.949 55.300 -0.081 0.000 1.089 446 M CB -0.116 32.458 32.600 -0.044 0.000 1.377 446 M HN 0.104 nan 8.290 nan 0.000 0.411 447 Y N 1.826 122.147 120.300 0.035 0.000 2.845 447 Y HA 0.227 4.811 4.550 0.058 0.000 0.385 447 Y C -0.126 175.962 175.900 0.313 0.000 1.133 447 Y CA -0.810 57.350 58.100 0.100 0.000 1.660 447 Y CB -0.524 37.831 38.460 -0.175 0.000 1.683 447 Y HN 0.338 nan 8.280 nan 0.000 0.503 448 N N 1.310 120.170 118.700 0.267 0.000 2.648 448 N HA -0.220 4.556 4.740 0.060 0.000 0.265 448 N C -0.661 174.976 175.510 0.211 0.000 1.100 448 N CA 0.922 54.102 53.050 0.218 0.000 0.715 448 N CB -1.000 37.623 38.487 0.228 0.000 0.881 448 N HN 0.518 nan 8.380 nan 0.000 0.548 449 E N -2.220 118.083 120.200 0.172 0.000 2.160 449 E HA -0.291 4.095 4.350 0.060 0.000 0.180 449 E C 0.352 177.110 176.600 0.263 0.000 1.452 449 E CA 0.914 57.430 56.400 0.194 0.000 0.683 449 E CB -1.274 28.485 29.700 0.099 0.000 1.072 449 E HN 0.667 nan 8.360 nan 0.000 0.332 450 C N 1.646 121.136 119.300 0.317 0.000 2.648 450 C HA 0.248 4.744 4.460 0.060 0.000 0.419 450 C C -1.872 173.293 174.990 0.293 0.000 1.352 450 C CA -1.329 57.869 59.018 0.301 0.000 1.816 450 C CB -0.162 27.745 27.740 0.279 0.000 2.598 450 C HN 0.217 nan 8.230 nan 0.000 0.598 451 P HA 0.260 nan 4.420 nan 0.000 0.275 451 P C -0.900 176.456 177.300 0.094 0.000 1.227 451 P CA 0.045 63.205 63.100 0.099 0.000 0.781 451 P CB 0.771 32.358 31.700 -0.188 0.000 0.906 452 V N 4.898 124.897 119.914 0.142 0.000 2.540 452 V HA 0.453 4.609 4.120 0.060 0.000 0.302 452 V C -1.707 174.508 176.094 0.202 0.000 1.035 452 V CA -0.721 61.661 62.300 0.136 0.000 0.873 452 V CB 1.176 33.064 31.823 0.109 0.000 0.992 452 V HN 0.329 nan 8.190 nan 0.000 0.428 453 Y N 7.285 127.599 120.300 0.023 0.000 2.478 453 Y HA 0.593 5.179 4.550 0.061 0.000 0.329 453 Y C -0.121 175.808 175.900 0.048 0.000 0.967 453 Y CA -1.583 56.539 58.100 0.036 0.000 1.255 453 Y CB 0.986 39.463 38.460 0.029 0.000 1.103 453 Y HN 0.577 nan 8.280 nan 0.000 0.497 454 I N 4.912 125.488 120.570 0.009 0.000 2.342 454 I HA 0.186 4.392 4.170 0.060 0.000 0.291 454 I C 0.342 176.335 176.117 -0.206 0.000 1.010 454 I CA -0.506 60.747 61.300 -0.079 0.000 1.308 454 I CB 1.067 39.067 38.000 0.001 0.000 1.400 454 I HN 0.505 nan 8.210 nan 0.000 0.488 455 E N 6.424 126.506 120.200 -0.197 0.000 2.360 455 E HA 0.164 4.550 4.350 0.060 0.000 0.269 455 E C -0.585 175.942 176.600 -0.122 0.000 1.022 455 E CA -0.475 55.804 56.400 -0.201 0.000 0.887 455 E CB 0.798 30.403 29.700 -0.158 0.000 0.990 455 E HN 0.545 nan 8.360 nan 0.000 0.426 456 L N 5.775 126.935 121.223 -0.105 0.000 2.536 456 L HA 0.155 4.531 4.340 0.060 0.000 0.242 456 L C -0.005 176.830 176.870 -0.058 0.000 1.280 456 L CA -0.626 54.177 54.840 -0.062 0.000 1.221 456 L CB -1.138 40.901 42.059 -0.033 0.000 1.449 456 L HN 0.485 nan 8.230 nan 0.000 0.405 457 N N -1.513 117.149 118.700 -0.064 0.000 2.405 457 N HA 0.071 4.847 4.740 0.060 0.000 0.269 457 N C 1.242 176.717 175.510 -0.058 0.000 1.249 457 N CA -0.137 52.878 53.050 -0.060 0.000 0.974 457 N CB 0.338 38.789 38.487 -0.060 0.000 1.204 457 N HN 0.166 nan 8.380 nan 0.000 0.565 458 S N -1.923 113.741 115.700 -0.059 0.000 2.423 458 S HA -0.251 4.255 4.470 0.060 0.000 0.238 458 S C 1.279 175.826 174.600 -0.087 0.000 1.028 458 S CA 1.768 59.930 58.200 -0.064 0.000 1.000 458 S CB -1.235 61.924 63.200 -0.068 0.000 0.797 458 S HN 0.706 nan 8.310 nan 0.000 0.487 459 T N 0.885 115.372 114.554 -0.112 0.000 3.033 459 T HA 0.271 4.657 4.350 0.060 0.000 0.248 459 T C 2.074 176.719 174.700 -0.092 0.000 1.040 459 T CA 0.581 62.590 62.100 -0.152 0.000 1.133 459 T CB -0.774 67.963 68.868 -0.218 0.000 0.895 459 T HN 0.568 nan 8.240 nan 0.000 0.465 460 G N 1.609 110.363 108.800 -0.076 0.000 2.442 460 G HA2 -0.194 3.802 3.960 0.060 0.000 0.219 460 G HA3 -0.194 3.802 3.960 0.060 0.000 0.219 460 G C 1.642 176.528 174.900 -0.022 0.000 1.141 460 G CA 0.905 45.974 45.100 -0.053 0.000 0.763 460 G HN 0.407 nan 8.290 nan 0.000 0.554 461 V N 0.622 120.525 119.914 -0.019 0.000 2.287 461 V HA -0.202 3.954 4.120 0.060 0.000 0.248 461 V C 3.017 179.124 176.094 0.022 0.000 1.053 461 V CA 2.342 64.646 62.300 0.006 0.000 1.027 461 V CB -0.507 31.317 31.823 0.003 0.000 0.646 461 V HN 0.490 nan 8.190 nan 0.000 0.447 462 S N -0.645 115.067 115.700 0.019 0.000 2.368 462 S HA -0.123 4.383 4.470 0.060 0.000 0.224 462 S C 1.970 176.605 174.600 0.060 0.000 1.029 462 S CA 1.246 59.478 58.200 0.053 0.000 0.988 462 S CB -0.229 63.020 63.200 0.083 0.000 0.838 462 S HN 0.390 nan 8.310 nan 0.000 0.462 463 I N 2.187 122.781 120.570 0.040 0.000 2.127 463 I HA -0.148 4.058 4.170 0.060 0.000 0.241 463 I C 2.859 178.999 176.117 0.037 0.000 1.075 463 I CA 1.561 62.880 61.300 0.032 0.000 1.334 463 I CB -1.890 36.105 38.000 -0.008 0.000 1.040 463 I HN 0.367 nan 8.210 nan 0.000 0.405 464 A N 0.453 123.296 122.820 0.038 0.000 1.978 464 A HA -0.252 4.104 4.320 0.060 0.000 0.220 464 A C 2.454 180.081 177.584 0.073 0.000 1.170 464 A CA 1.901 53.975 52.037 0.061 0.000 0.636 464 A CB -0.547 18.490 19.000 0.063 0.000 0.810 464 A HN 0.430 nan 8.150 nan 0.000 0.448 465 K N -0.216 120.221 120.400 0.061 0.000 2.062 465 K HA -0.074 4.282 4.320 0.060 0.000 0.205 465 K C 2.205 178.836 176.600 0.053 0.000 1.051 465 K CA 1.359 57.683 56.287 0.061 0.000 0.941 465 K CB -0.126 32.408 32.500 0.056 0.000 0.719 465 K HN 0.458 nan 8.250 nan 0.000 0.440 466 S N 1.867 117.595 115.700 0.046 0.000 2.359 466 S HA -0.174 4.332 4.470 0.060 0.000 0.224 466 S C 1.833 176.439 174.600 0.011 0.000 1.035 466 S CA 1.167 59.382 58.200 0.025 0.000 1.018 466 S CB -0.429 62.788 63.200 0.027 0.000 0.876 466 S HN 0.321 nan 8.310 nan 0.000 0.448 467 L N 0.614 121.858 121.223 0.034 0.000 2.129 467 L HA -0.229 4.147 4.340 0.060 0.000 0.212 467 L C 2.405 179.351 176.870 0.125 0.000 1.087 467 L CA 1.556 56.434 54.840 0.064 0.000 0.757 467 L CB -0.535 41.579 42.059 0.093 0.000 0.896 467 L HN 0.421 nan 8.230 nan 0.000 0.434 468 A N -1.485 121.399 122.820 0.106 0.000 1.887 468 A HA -0.040 4.316 4.320 0.060 0.000 0.210 468 A C 2.083 179.703 177.584 0.061 0.000 1.221 468 A CA 0.415 52.518 52.037 0.110 0.000 0.635 468 A CB -0.131 18.934 19.000 0.108 0.000 0.881 468 A HN 0.199 nan 8.150 nan 0.000 0.456 469 M N 0.394 120.017 119.600 0.039 0.000 2.100 469 M HA -0.055 4.461 4.480 0.060 0.000 0.254 469 M C 1.704 177.999 176.300 -0.009 0.000 1.106 469 M CA 1.489 56.800 55.300 0.018 0.000 1.127 469 M CB -1.467 31.144 32.600 0.018 0.000 1.263 469 M HN 0.376 nan 8.290 nan 0.000 0.427 470 D N 0.647 121.034 120.400 -0.022 0.000 2.160 470 D HA -0.193 4.483 4.640 0.060 0.000 0.189 470 D C 1.824 178.054 176.300 -0.117 0.000 1.003 470 D CA 1.604 55.569 54.000 -0.058 0.000 0.846 470 D CB -0.406 40.361 40.800 -0.054 0.000 0.949 470 D HN 0.253 nan 8.370 nan 0.000 0.446 471 L N 0.212 121.335 121.223 -0.166 0.000 2.611 471 L HA 0.104 4.480 4.340 0.060 0.000 0.229 471 L C 0.294 177.050 176.870 -0.191 0.000 1.137 471 L CA 0.174 54.798 54.840 -0.360 0.000 0.901 471 L CB -0.508 41.145 42.059 -0.678 0.000 1.098 471 L HN -0.041 nan 8.230 nan 0.000 0.456 472 E N -1.307 118.871 120.200 -0.037 0.000 2.365 472 E HA -0.323 4.063 4.350 0.060 0.000 0.237 472 E C -0.230 176.452 176.600 0.138 0.000 1.238 472 E CA 0.420 56.845 56.400 0.042 0.000 0.718 472 E CB -1.468 28.243 29.700 0.019 0.000 1.218 472 E HN 0.413 nan 8.360 nan 0.000 0.387 473 Y N 0.229 120.590 120.300 0.102 0.000 2.359 473 Y HA 0.137 4.727 4.550 0.066 0.000 0.334 473 Y C 0.934 176.924 175.900 0.150 0.000 1.058 473 Y CA 0.002 58.241 58.100 0.231 0.000 1.244 473 Y CB 0.916 39.574 38.460 0.331 0.000 1.187 473 Y HN -0.089 nan 8.280 nan 0.000 0.510 474 D N 2.064 122.261 120.400 -0.340 0.000 2.367 474 D HA 0.014 4.690 4.640 0.060 0.000 0.207 474 D C -0.019 176.182 176.300 -0.166 0.000 1.034 474 D CA 0.450 54.348 54.000 -0.171 0.000 0.861 474 D CB 0.191 40.925 40.800 -0.110 0.000 0.943 474 D HN 0.470 nan 8.370 nan 0.000 0.515 475 N N 1.126 119.575 118.700 -0.418 0.000 3.331 475 N HA 0.139 4.915 4.740 0.060 0.000 0.303 475 N C -0.796 174.865 175.510 0.251 0.000 1.326 475 N CA 0.155 53.181 53.050 -0.040 0.000 1.207 475 N CB 0.285 38.756 38.487 -0.026 0.000 1.477 475 N HN 0.248 nan 8.380 nan 0.000 0.541 476 I N 1.493 122.194 120.570 0.217 0.000 2.377 476 I HA 0.352 4.558 4.170 0.060 0.000 0.293 476 I C 0.459 176.685 176.117 0.182 0.000 0.987 476 I CA -0.749 60.695 61.300 0.240 0.000 1.185 476 I CB 1.848 39.992 38.000 0.240 0.000 1.341 476 I HN -0.084 nan 8.210 nan 0.000 0.455 477 I N 5.361 126.028 120.570 0.161 0.000 2.371 477 I HA 0.228 4.434 4.170 0.060 0.000 0.290 477 I C -0.350 175.898 176.117 0.217 0.000 1.028 477 I CA -0.091 61.276 61.300 0.111 0.000 1.345 477 I CB 0.783 38.714 38.000 -0.115 0.000 1.407 477 I HN 0.550 nan 8.210 nan 0.000 0.501 478 C N 4.631 124.035 119.300 0.174 0.000 2.529 478 C HA 0.290 4.786 4.460 0.060 0.000 0.329 478 C C 1.175 176.255 174.990 0.149 0.000 1.194 478 C CA -0.519 58.610 59.018 0.185 0.000 1.779 478 C CB 1.623 29.455 27.740 0.154 0.000 2.322 478 C HN 0.719 nan 8.230 nan 0.000 0.500 479 D N 0.285 120.783 120.400 0.163 0.000 2.327 479 D HA 0.102 4.778 4.640 0.060 0.000 0.205 479 D C 0.832 177.140 176.300 0.012 0.000 0.989 479 D CA 1.058 55.135 54.000 0.129 0.000 0.873 479 D CB 0.324 41.232 40.800 0.180 0.000 0.955 479 D HN 0.773 nan 8.370 nan 0.000 0.515 480 S N -2.034 113.651 115.700 -0.025 0.000 2.643 480 S HA 0.197 4.703 4.470 0.060 0.000 0.266 480 S C -0.044 174.504 174.600 -0.086 0.000 1.130 480 S CA -0.727 57.371 58.200 -0.169 0.000 0.817 480 S CB -0.202 62.946 63.200 -0.087 0.000 1.107 480 S HN -0.165 nan 8.310 nan 0.000 0.471 481 F N 0.820 120.807 119.950 0.060 0.000 2.293 481 F HA 0.209 4.771 4.527 0.059 0.000 0.300 481 F C 1.937 177.770 175.800 0.055 0.000 1.086 481 F CA 0.710 58.743 58.000 0.055 0.000 1.375 481 F CB -0.860 38.166 39.000 0.043 0.000 1.045 481 F HN 0.471 nan 8.300 nan 0.000 0.516 482 I N -1.355 119.334 120.570 0.197 0.000 2.703 482 I HA -0.029 4.177 4.170 0.060 0.000 0.259 482 I C -0.110 176.069 176.117 0.104 0.000 1.151 482 I CA 0.512 61.894 61.300 0.136 0.000 1.470 482 I CB -0.293 37.768 38.000 0.102 0.000 1.112 482 I HN -0.175 nan 8.210 nan 0.000 0.437 483 D N 3.216 123.672 120.400 0.093 0.000 2.396 483 D HA 0.316 4.992 4.640 0.060 0.000 0.225 483 D C 0.084 176.450 176.300 0.109 0.000 1.121 483 D CA -0.043 54.008 54.000 0.085 0.000 0.853 483 D CB 1.859 42.702 40.800 0.073 0.000 1.043 483 D HN 0.163 nan 8.370 nan 0.000 0.500 484 L N 2.469 123.758 121.223 0.109 0.000 2.727 484 L HA 0.385 4.761 4.340 0.060 0.000 0.237 484 L C 1.155 178.110 176.870 0.143 0.000 1.370 484 L CA -0.256 54.664 54.840 0.133 0.000 1.248 484 L CB -0.441 41.691 42.059 0.121 0.000 1.556 484 L HN 0.504 nan 8.230 nan 0.000 0.420 485 G N 0.399 109.307 108.800 0.179 0.000 2.373 485 G HA2 0.023 4.019 3.960 0.060 0.000 0.250 485 G HA3 0.023 4.019 3.960 0.060 0.000 0.250 485 G C -1.280 173.722 174.900 0.170 0.000 1.304 485 G CA -0.826 44.392 45.100 0.196 0.000 0.948 485 G HN 0.040 nan 8.290 nan 0.000 0.474 486 M N 1.634 121.104 119.600 -0.218 0.000 2.108 486 M HA 0.445 4.961 4.480 0.060 0.000 0.347 486 M C 0.334 176.598 176.300 -0.060 0.000 1.326 486 M CA -0.377 54.824 55.300 -0.165 0.000 1.126 486 M CB 0.384 32.648 32.600 -0.560 0.000 1.606 486 M HN 0.474 nan 8.290 nan 0.000 0.462 487 K N 4.774 125.202 120.400 0.047 0.000 2.368 487 K HA 0.117 4.473 4.320 0.060 0.000 0.282 487 K C -0.386 176.179 176.600 -0.059 0.000 1.035 487 K CA -0.172 56.120 56.287 0.007 0.000 0.973 487 K CB 0.701 33.231 32.500 0.049 0.000 0.957 487 K HN 0.678 nan 8.250 nan 0.000 0.474 488 Q N 1.800 121.551 119.800 -0.081 0.000 2.330 488 Q HA 0.046 4.422 4.340 0.060 0.000 0.279 488 Q C -0.684 175.245 176.000 -0.117 0.000 1.024 488 Q CA 0.458 56.190 55.803 -0.119 0.000 0.900 488 Q CB 0.965 29.648 28.738 -0.091 0.000 1.221 488 Q HN 0.754 nan 8.270 nan 0.000 0.396 489 S N 0.248 115.845 115.700 -0.173 0.000 2.556 489 S HA 0.214 4.721 4.470 0.060 0.000 0.280 489 S C -0.111 174.375 174.600 -0.190 0.000 1.141 489 S CA -1.046 57.060 58.200 -0.156 0.000 0.883 489 S CB 1.228 64.337 63.200 -0.153 0.000 1.103 489 S HN 0.613 nan 8.310 nan 0.000 0.453 490 K N 1.206 121.530 120.400 -0.127 0.000 2.103 490 K HA -0.134 4.222 4.320 0.060 0.000 0.207 490 K C 2.215 178.726 176.600 -0.148 0.000 1.048 490 K CA 1.497 57.716 56.287 -0.113 0.000 0.930 490 K CB -0.198 32.261 32.500 -0.069 0.000 0.716 490 K HN 0.654 nan 8.250 nan 0.000 0.444 491 R N 1.286 121.695 120.500 -0.151 0.000 2.080 491 R HA -0.183 4.193 4.340 0.060 0.000 0.236 491 R C 2.465 178.555 176.300 -0.350 0.000 1.137 491 R CA 2.330 58.342 56.100 -0.147 0.000 0.943 491 R CB -0.254 30.010 30.300 -0.060 0.000 0.846 491 R HN 0.291 nan 8.270 nan 0.000 0.431 492 S N 0.380 115.625 115.700 -0.759 0.000 2.356 492 S HA -0.193 4.313 4.470 0.060 0.000 0.223 492 S C 1.998 176.066 174.600 -0.886 0.000 1.032 492 S CA 1.338 58.478 58.200 -1.767 0.000 1.005 492 S CB -0.381 61.585 63.200 -2.056 0.000 0.867 492 S HN 0.427 nan 8.310 nan 0.000 0.449 493 K N 1.929 122.033 120.400 -0.493 0.000 1.987 493 K HA -0.130 4.226 4.320 0.060 0.000 0.216 493 K C 2.372 178.909 176.600 -0.104 0.000 1.051 493 K CA 1.415 57.565 56.287 -0.229 0.000 0.942 493 K CB -0.879 31.535 32.500 -0.143 0.000 0.722 493 K HN 0.406 nan 8.250 nan 0.000 0.444 494 A N 1.667 124.432 122.820 -0.093 0.000 1.848 494 A HA -0.262 4.094 4.320 0.060 0.000 0.217 494 A C 2.168 179.776 177.584 0.039 0.000 1.220 494 A CA 2.434 54.461 52.037 -0.017 0.000 0.645 494 A CB -0.790 18.196 19.000 -0.023 0.000 0.842 494 A HN 0.420 nan 8.150 nan 0.000 0.451 495 M N -0.536 119.104 119.600 0.067 0.000 2.146 495 M HA -0.218 4.298 4.480 0.060 0.000 0.256 495 M C 2.192 178.654 176.300 0.271 0.000 1.075 495 M CA 1.739 57.175 55.300 0.226 0.000 1.082 495 M CB -2.112 30.797 32.600 0.514 0.000 1.355 495 M HN 0.579 nan 8.290 nan 0.000 0.402 496 G N -0.646 108.299 108.800 0.242 0.000 2.404 496 G HA2 -0.182 3.814 3.960 0.060 0.000 0.215 496 G HA3 -0.182 3.814 3.960 0.060 0.000 0.215 496 G C 1.734 176.735 174.900 0.167 0.000 1.174 496 G CA 1.006 46.254 45.100 0.246 0.000 0.780 496 G HN 0.505 nan 8.290 nan 0.000 0.537 497 C N 0.584 119.967 119.300 0.138 0.000 2.388 497 C HA -0.127 4.369 4.460 0.060 0.000 0.277 497 C C 3.410 178.483 174.990 0.138 0.000 1.210 497 C CA 1.634 60.748 59.018 0.160 0.000 1.743 497 C CB -1.087 26.748 27.740 0.159 0.000 2.047 497 C HN 0.541 nan 8.230 nan 0.000 0.458 498 S N 1.312 117.081 115.700 0.115 0.000 2.372 498 S HA -0.244 4.262 4.470 0.060 0.000 0.227 498 S C 1.998 176.661 174.600 0.105 0.000 1.044 498 S CA 2.272 60.531 58.200 0.098 0.000 1.050 498 S CB -0.509 62.744 63.200 0.089 0.000 0.901 498 S HN 0.654 nan 8.310 nan 0.000 0.447 499 A N 0.888 123.778 122.820 0.117 0.000 2.024 499 A HA 0.040 4.396 4.320 0.060 0.000 0.220 499 A C 2.197 179.851 177.584 0.116 0.000 1.164 499 A CA 1.640 53.738 52.037 0.102 0.000 0.643 499 A CB -0.762 18.289 19.000 0.086 0.000 0.806 499 A HN 0.596 nan 8.150 nan 0.000 0.451 500 L N -0.686 120.618 121.223 0.135 0.000 2.049 500 L HA 0.014 4.390 4.340 0.060 0.000 0.203 500 L C 2.106 179.059 176.870 0.138 0.000 1.074 500 L CA 2.178 57.112 54.840 0.157 0.000 0.749 500 L CB -0.694 41.460 42.059 0.159 0.000 0.907 500 L HN 0.178 nan 8.230 nan 0.000 0.439 501 K N -0.054 120.420 120.400 0.123 0.000 2.144 501 K HA -0.261 4.095 4.320 0.060 0.000 0.209 501 K C 1.744 178.396 176.600 0.087 0.000 1.047 501 K CA 1.923 58.270 56.287 0.100 0.000 0.927 501 K CB -0.516 32.035 32.500 0.085 0.000 0.716 501 K HN 0.456 nan 8.250 nan 0.000 0.454 502 D N -1.108 119.347 120.400 0.093 0.000 2.340 502 D HA 0.077 4.753 4.640 0.060 0.000 0.220 502 D C 1.240 177.601 176.300 0.102 0.000 1.039 502 D CA 0.230 54.281 54.000 0.085 0.000 0.866 502 D CB 0.292 41.141 40.800 0.083 0.000 0.913 502 D HN 0.086 nan 8.370 nan 0.000 0.523 503 L N -0.307 120.996 121.223 0.133 0.000 2.298 503 L HA 0.144 4.520 4.340 0.060 0.000 0.209 503 L C 1.878 178.823 176.870 0.126 0.000 1.084 503 L CA 0.362 55.306 54.840 0.174 0.000 0.816 503 L CB 0.142 42.362 42.059 0.269 0.000 0.967 503 L HN 0.122 nan 8.230 nan 0.000 0.460 504 I N -0.641 119.992 120.570 0.105 0.000 2.364 504 I HA -0.169 4.037 4.170 0.060 0.000 0.241 504 I C 2.185 178.325 176.117 0.038 0.000 1.082 504 I CA 0.829 62.171 61.300 0.070 0.000 1.401 504 I CB -0.209 37.833 38.000 0.069 0.000 1.126 504 I HN 0.154 nan 8.210 nan 0.000 0.429 505 E N 1.440 121.664 120.200 0.041 0.000 2.209 505 E HA -0.225 4.161 4.350 0.060 0.000 0.196 505 E C 1.476 178.080 176.600 0.006 0.000 0.993 505 E CA 1.058 57.472 56.400 0.024 0.000 0.819 505 E CB -0.103 29.615 29.700 0.030 0.000 0.745 505 E HN 0.469 nan 8.360 nan 0.000 0.477 506 K N 0.681 121.083 120.400 0.003 0.000 2.417 506 K HA 0.001 4.357 4.320 0.060 0.000 0.196 506 K C -0.486 176.076 176.600 -0.063 0.000 1.023 506 K CA 0.089 56.360 56.287 -0.028 0.000 1.122 506 K CB 0.412 32.896 32.500 -0.027 0.000 0.850 506 K HN -0.021 nan 8.250 nan 0.000 0.521 507 D N 1.322 121.698 120.400 -0.040 0.000 2.699 507 D HA -0.181 4.495 4.640 0.060 0.000 0.239 507 D C 0.245 176.483 176.300 -0.103 0.000 1.136 507 D CA 0.955 54.923 54.000 -0.054 0.000 0.668 507 D CB -0.768 39.996 40.800 -0.061 0.000 1.060 507 D HN 0.356 nan 8.370 nan 0.000 0.429 508 K N -0.714 119.635 120.400 -0.085 0.000 2.360 508 K HA 0.124 4.480 4.320 0.060 0.000 0.196 508 K C 0.532 177.139 176.600 0.011 0.000 1.049 508 K CA -0.138 56.051 56.287 -0.164 0.000 1.049 508 K CB 0.856 33.270 32.500 -0.143 0.000 0.881 508 K HN 0.033 nan 8.250 nan 0.000 0.542 509 L N 1.355 122.642 121.223 0.107 0.000 2.372 509 L HA 0.431 4.807 4.340 0.060 0.000 0.274 509 L C -1.222 175.705 176.870 0.096 0.000 0.988 509 L CA -0.546 54.417 54.840 0.204 0.000 0.833 509 L CB 1.337 43.558 42.059 0.270 0.000 1.236 509 L HN -0.053 nan 8.230 nan 0.000 0.410 510 I N 6.438 127.058 120.570 0.083 0.000 2.297 510 I HA 0.329 4.535 4.170 0.060 0.000 0.291 510 I C -0.214 175.881 176.117 -0.036 0.000 1.033 510 I CA -0.198 61.112 61.300 0.017 0.000 1.253 510 I CB 0.781 38.793 38.000 0.020 0.000 1.396 510 I HN 0.528 nan 8.210 nan 0.000 0.476 511 I N 6.828 127.357 120.570 -0.069 0.000 2.428 511 I HA 0.243 4.449 4.170 0.060 0.000 0.296 511 I C 0.798 176.786 176.117 -0.215 0.000 0.985 511 I CA -0.241 60.975 61.300 -0.140 0.000 1.260 511 I CB 1.010 38.949 38.000 -0.102 0.000 1.389 511 I HN 0.604 nan 8.210 nan 0.000 0.484 512 N N 1.736 120.179 118.700 -0.427 0.000 2.211 512 N HA 0.011 4.787 4.740 0.060 0.000 0.216 512 N C 0.145 175.220 175.510 -0.724 0.000 1.240 512 N CA -0.028 52.650 53.050 -0.621 0.000 0.895 512 N CB 0.521 38.425 38.487 -0.971 0.000 1.102 512 N HN 0.597 nan 8.380 nan 0.000 0.498 513 H N 2.121 120.723 119.070 -0.781 0.000 2.646 513 H HA 0.079 4.670 4.556 0.058 0.000 0.325 513 H C 1.072 176.230 175.328 -0.283 0.000 1.075 513 H CA 0.202 55.999 56.048 -0.419 0.000 1.421 513 H CB 1.640 31.197 29.762 -0.342 0.000 1.461 513 H HN -0.048 nan 8.280 nan 0.000 0.525 514 K N 3.360 123.375 120.400 -0.642 0.000 2.002 514 K HA -0.121 4.235 4.320 0.060 0.000 0.209 514 K C 2.004 178.083 176.600 -0.867 0.000 1.048 514 K CA 1.548 57.255 56.287 -0.967 0.000 0.930 514 K CB -0.521 31.183 32.500 -1.327 0.000 0.714 514 K HN 0.822 nan 8.250 nan 0.000 0.438 515 G N 0.244 108.322 108.800 -1.203 0.000 2.459 515 G HA2 -0.280 3.716 3.960 0.060 0.000 0.217 515 G HA3 -0.280 3.716 3.960 0.060 0.000 0.217 515 G C 1.459 176.016 174.900 -0.572 0.000 1.183 515 G CA 1.563 46.180 45.100 -0.805 0.000 0.776 515 G HN 0.389 nan 8.290 nan 0.000 0.552 516 T N 1.475 115.670 114.554 -0.597 0.000 2.597 516 T HA -0.186 4.200 4.350 0.060 0.000 0.267 516 T C 2.360 176.932 174.700 -0.212 0.000 1.053 516 T CA 1.484 63.418 62.100 -0.276 0.000 1.165 516 T CB -0.316 68.468 68.868 -0.141 0.000 0.863 516 T HN 0.260 nan 8.240 nan 0.000 0.427 517 I N 1.055 121.502 120.570 -0.205 0.000 2.248 517 I HA -0.280 3.926 4.170 0.060 0.000 0.248 517 I C 2.784 178.858 176.117 -0.071 0.000 1.107 517 I CA 1.516 62.758 61.300 -0.096 0.000 1.373 517 I CB -0.496 37.489 38.000 -0.026 0.000 1.055 517 I HN 0.411 nan 8.210 nan 0.000 0.418 518 Q N 0.309 120.029 119.800 -0.133 0.000 2.119 518 Q HA -0.220 4.156 4.340 0.060 0.000 0.201 518 Q C 2.012 177.998 176.000 -0.023 0.000 0.972 518 Q CA 1.335 57.089 55.803 -0.082 0.000 0.847 518 Q CB -0.126 28.525 28.738 -0.146 0.000 0.903 518 Q HN 0.550 nan 8.270 nan 0.000 0.433 519 E N 0.512 120.682 120.200 -0.050 0.000 2.274 519 E HA -0.065 4.321 4.350 0.060 0.000 0.194 519 E C 1.236 177.879 176.600 0.073 0.000 0.996 519 E CA 0.337 56.750 56.400 0.022 0.000 0.840 519 E CB 0.144 29.815 29.700 -0.048 0.000 0.772 519 E HN 0.287 nan 8.360 nan 0.000 0.491 520 L N 0.522 121.764 121.223 0.033 0.000 2.693 520 L HA 0.043 4.420 4.340 0.060 0.000 0.242 520 L C 1.317 178.251 176.870 0.106 0.000 1.157 520 L CA 0.432 55.321 54.840 0.082 0.000 0.929 520 L CB 0.005 42.085 42.059 0.035 0.000 1.103 520 L HN 0.001 nan 8.230 nan 0.000 0.430 521 R N -1.650 118.919 120.500 0.114 0.000 2.541 521 R HA 0.098 4.474 4.340 0.060 0.000 0.332 521 R C 0.945 177.336 176.300 0.151 0.000 0.951 521 R CA 0.531 56.696 56.100 0.108 0.000 1.136 521 R CB 0.752 31.098 30.300 0.076 0.000 1.449 521 R HN 0.215 nan 8.270 nan 0.000 0.531 522 T N -2.816 111.866 114.554 0.214 0.000 3.262 522 T HA 0.243 4.629 4.350 0.060 0.000 0.300 522 T C -0.453 174.382 174.700 0.225 0.000 0.959 522 T CA -0.351 61.918 62.100 0.281 0.000 0.936 522 T CB -0.013 69.188 68.868 0.555 0.000 1.169 522 T HN -0.001 nan 8.240 nan 0.000 0.532 523 F N 2.867 122.840 119.950 0.039 0.000 2.375 523 F HA 0.738 5.303 4.527 0.063 0.000 0.361 523 F C 0.023 175.814 175.800 -0.015 0.000 1.117 523 F CA -1.316 56.687 58.000 0.005 0.000 1.037 523 F CB 1.543 40.556 39.000 0.021 0.000 1.192 523 F HN 0.115 nan 8.300 nan 0.000 0.452 524 S N 3.723 119.122 115.700 -0.502 0.000 2.632 524 S HA 0.172 4.678 4.470 0.060 0.000 0.271 524 S C 1.320 175.565 174.600 -0.593 0.000 1.260 524 S CA -0.086 57.855 58.200 -0.432 0.000 1.010 524 S CB 0.782 63.814 63.200 -0.280 0.000 0.965 524 S HN 0.836 nan 8.310 nan 0.000 0.534 525 E N 1.853 121.854 120.200 -0.331 0.000 2.273 525 E HA -0.167 4.219 4.350 0.060 0.000 0.198 525 E C 0.382 176.839 176.600 -0.239 0.000 1.002 525 E CA 1.060 57.311 56.400 -0.249 0.000 0.828 525 E CB -0.301 29.321 29.700 -0.131 0.000 0.747 525 E HN 0.619 nan 8.360 nan 0.000 0.491 537 H N 0.943 120.178 119.070 0.275 0.000 2.946 537 H HA 0.639 5.229 4.556 0.057 0.000 0.365 537 H C -0.549 174.865 175.328 0.142 0.000 1.197 537 H CA -1.043 55.126 56.048 0.201 0.000 1.131 537 H CB 2.010 31.895 29.762 0.206 0.000 1.849 537 H HN 0.464 nan 8.280 nan 0.000 0.555 538 D N -0.736 119.775 120.400 0.184 0.000 2.567 538 D HA 0.005 4.681 4.640 0.060 0.000 0.268 538 D C -0.146 176.095 176.300 -0.099 0.000 1.448 538 D CA -0.070 53.914 54.000 -0.026 0.000 0.811 538 D CB -0.026 40.738 40.800 -0.060 0.000 1.192 538 D HN 0.315 nan 8.370 nan 0.000 0.488 539 D N 1.376 121.795 120.400 0.032 0.000 2.123 539 D HA -0.089 4.587 4.640 0.060 0.000 0.196 539 D C 2.233 178.478 176.300 -0.093 0.000 0.992 539 D CA 0.865 54.876 54.000 0.018 0.000 0.833 539 D CB 0.150 41.049 40.800 0.165 0.000 0.954 539 D HN 0.315 nan 8.370 nan 0.000 0.455 540 L N 0.210 121.327 121.223 -0.177 0.000 2.141 540 L HA -0.101 4.275 4.340 0.060 0.000 0.209 540 L C 2.443 179.190 176.870 -0.205 0.000 1.094 540 L CA 0.416 55.111 54.840 -0.241 0.000 0.763 540 L CB -0.175 41.684 42.059 -0.333 0.000 0.908 540 L HN -0.062 nan 8.230 nan 0.000 0.437 541 V N -1.142 118.618 119.914 -0.256 0.000 2.407 541 V HA -0.190 3.966 4.120 0.060 0.000 0.245 541 V C 2.553 178.465 176.094 -0.303 0.000 1.041 541 V CA 1.082 63.182 62.300 -0.335 0.000 1.040 541 V CB -0.349 31.086 31.823 -0.647 0.000 0.671 541 V HN 0.306 nan 8.190 nan 0.000 0.455 542 M N 0.047 119.469 119.600 -0.298 0.000 2.080 542 M HA -0.175 4.341 4.480 0.060 0.000 0.260 542 M C 2.513 178.758 176.300 -0.092 0.000 1.068 542 M CA 1.911 57.104 55.300 -0.178 0.000 1.109 542 M CB -1.527 31.000 32.600 -0.121 0.000 1.342 542 M HN 0.438 nan 8.290 nan 0.000 0.405 543 S N 0.506 116.154 115.700 -0.087 0.000 2.365 543 S HA -0.103 4.403 4.470 0.060 0.000 0.225 543 S C 1.897 176.492 174.600 -0.008 0.000 1.039 543 S CA 1.144 59.315 58.200 -0.048 0.000 1.033 543 S CB -0.193 62.966 63.200 -0.070 0.000 0.887 543 S HN 0.470 nan 8.310 nan 0.000 0.447 544 L N 0.803 122.008 121.223 -0.029 0.000 2.465 544 L HA 0.032 4.408 4.340 0.060 0.000 0.224 544 L C 2.034 178.992 176.870 0.147 0.000 1.145 544 L CA 0.232 55.103 54.840 0.052 0.000 0.834 544 L CB -0.204 41.856 42.059 0.002 0.000 0.944 544 L HN 0.224 nan 8.230 nan 0.000 0.451 545 V N -0.395 119.560 119.914 0.069 0.000 2.649 545 V HA -0.160 3.996 4.120 0.060 0.000 0.248 545 V C 2.338 178.517 176.094 0.141 0.000 1.054 545 V CA 0.829 63.187 62.300 0.096 0.000 1.073 545 V CB -0.014 31.831 31.823 0.037 0.000 0.699 545 V HN 0.260 nan 8.190 nan 0.000 0.463 546 I N -0.220 120.417 120.570 0.112 0.000 2.264 546 I HA -0.248 3.958 4.170 0.060 0.000 0.248 546 I C 2.333 178.625 176.117 0.291 0.000 1.111 546 I CA 1.948 63.329 61.300 0.135 0.000 1.382 546 I CB -1.100 36.917 38.000 0.028 0.000 1.060 546 I HN 0.367 nan 8.210 nan 0.000 0.418 547 F N 1.979 121.976 119.950 0.078 0.000 2.186 547 F HA -0.023 4.540 4.527 0.061 0.000 0.299 547 F C 2.324 178.120 175.800 -0.007 0.000 1.090 547 F CA 1.210 59.218 58.000 0.013 0.000 1.307 547 F CB -0.667 38.317 39.000 -0.028 0.000 1.019 547 F HN 0.025 nan 8.300 nan 0.000 0.489 548 G N 0.204 109.041 108.800 0.062 0.000 2.484 548 G HA2 -0.327 3.669 3.960 0.060 0.000 0.215 548 G HA3 -0.327 3.669 3.960 0.060 0.000 0.215 548 G C 1.741 176.644 174.900 0.005 0.000 1.219 548 G CA 0.609 45.703 45.100 -0.010 0.000 0.791 548 G HN 0.626 nan 8.290 nan 0.000 0.550 549 W N 0.614 121.883 121.300 -0.051 0.000 2.308 549 W HA -0.193 4.503 4.660 0.060 0.000 0.301 549 W C 2.084 178.574 176.519 -0.048 0.000 1.220 549 W CA 1.339 58.677 57.345 -0.011 0.000 1.240 549 W CB -0.125 29.368 29.460 0.056 0.000 1.142 549 W HN 0.214 nan 8.180 nan 0.000 0.521 550 L N 1.906 123.108 121.223 -0.035 0.000 2.362 550 L HA -0.125 4.251 4.340 0.060 0.000 0.219 550 L C 2.418 178.888 176.870 -0.667 0.000 1.134 550 L CA 2.579 57.212 54.840 -0.345 0.000 0.807 550 L CB -0.733 41.138 42.059 -0.315 0.000 0.927 550 L HN -0.018 nan 8.230 nan 0.000 0.447 551 T N -5.703 108.453 114.554 -0.663 0.000 3.057 551 T HA -0.036 4.350 4.350 0.060 0.000 0.254 551 T C 1.614 176.186 174.700 -0.213 0.000 1.094 551 T CA 0.746 62.504 62.100 -0.570 0.000 1.088 551 T CB -0.767 67.781 68.868 -0.533 0.000 0.934 551 T HN 0.459 nan 8.240 nan 0.000 0.497 552 T N -0.540 113.857 114.554 -0.262 0.000 3.113 552 T HA 0.154 4.541 4.350 0.060 0.000 0.256 552 T C 0.739 175.266 174.700 -0.288 0.000 1.131 552 T CA -0.136 61.823 62.100 -0.236 0.000 1.074 552 T CB -0.294 68.400 68.868 -0.291 0.000 0.944 552 T HN 0.442 nan 8.240 nan 0.000 0.516 553 Q N 0.572 120.187 119.800 -0.307 0.000 2.221 553 Q HA 0.340 4.716 4.340 0.060 0.000 0.242 553 Q C 1.142 177.086 176.000 -0.094 0.000 0.940 553 Q CA -0.465 55.187 55.803 -0.251 0.000 0.896 553 Q CB 1.616 30.176 28.738 -0.297 0.000 1.226 553 Q HN 0.391 nan 8.270 nan 0.000 0.463 554 E N 1.536 121.682 120.200 -0.090 0.000 2.051 554 E HA -0.185 4.201 4.350 0.060 0.000 0.189 554 E C 1.461 178.039 176.600 -0.037 0.000 0.979 554 E CA 1.140 57.505 56.400 -0.058 0.000 0.803 554 E CB 0.175 29.833 29.700 -0.069 0.000 0.761 554 E HN 0.572 nan 8.360 nan 0.000 0.451 555 K N 0.078 120.457 120.400 -0.034 0.000 2.286 555 K HA -0.201 4.155 4.320 0.060 0.000 0.203 555 K C 1.918 178.541 176.600 0.038 0.000 1.045 555 K CA 1.400 57.667 56.287 -0.033 0.000 0.935 555 K CB -0.555 31.952 32.500 0.012 0.000 0.737 555 K HN 0.111 nan 8.250 nan 0.000 0.460 556 F N 2.240 122.165 119.950 -0.042 0.000 2.307 556 F HA -0.065 4.499 4.527 0.061 0.000 0.301 556 F C 2.115 177.906 175.800 -0.014 0.000 1.076 556 F CA 0.193 58.215 58.000 0.037 0.000 1.383 556 F CB -0.640 38.317 39.000 -0.072 0.000 1.055 556 F HN 0.181 nan 8.300 nan 0.000 0.526 557 A N 0.750 123.461 122.820 -0.182 0.000 1.848 557 A HA -0.257 4.099 4.320 0.060 0.000 0.217 557 A C 2.220 179.620 177.584 -0.307 0.000 1.220 557 A CA 2.128 53.997 52.037 -0.280 0.000 0.645 557 A CB -1.042 17.849 19.000 -0.182 0.000 0.842 557 A HN 0.406 nan 8.150 nan 0.000 0.451 558 E N -0.364 119.656 120.200 -0.300 0.000 2.055 558 E HA -0.271 4.115 4.350 0.060 0.000 0.209 558 E C 1.833 178.282 176.600 -0.252 0.000 1.036 558 E CA 2.041 58.252 56.400 -0.314 0.000 0.849 558 E CB -1.165 28.276 29.700 -0.433 0.000 0.767 558 E HN 0.775 nan 8.360 nan 0.000 0.461 559 Y N 1.157 121.404 120.300 -0.090 0.000 2.228 559 Y HA -0.109 4.479 4.550 0.062 0.000 0.285 559 Y C 1.600 177.432 175.900 -0.114 0.000 1.178 559 Y CA 0.647 58.721 58.100 -0.043 0.000 1.202 559 Y CB -0.999 37.503 38.460 0.071 0.000 0.974 559 Y HN -0.014 nan 8.280 nan 0.000 0.527 560 A N 0.133 122.852 122.820 -0.167 0.000 2.332 560 A HA 0.537 4.893 4.320 0.060 0.000 0.258 560 A C 0.981 178.486 177.584 -0.132 0.000 1.087 560 A CA 0.207 52.089 52.037 -0.257 0.000 0.802 560 A CB -0.492 18.140 19.000 -0.614 0.000 1.042 560 A HN 0.847 nan 8.150 nan 0.000 0.489 561 G N 0.893 109.654 108.800 -0.064 0.000 2.999 561 G HA2 -0.001 3.995 3.960 0.060 0.000 0.686 561 G HA3 -0.001 3.995 3.960 0.060 0.000 0.686 561 G C -0.171 174.716 174.900 -0.021 0.000 1.057 561 G CA -0.046 45.035 45.100 -0.032 0.000 0.784 561 G HN 1.407 nan 8.290 nan 0.000 0.575 562 K N 0.000 120.396 120.400 -0.007 0.000 2.780 562 K HA 0.000 4.356 4.320 0.060 0.000 0.191 562 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 562 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 562 K HN 0.000 nan 8.250 nan 0.000 0.543