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 1cws_1_A DATA FIRST_RESID 373 DATA SEQUENCE SDHRELIGDY SKAFLLQTVD GKHQDLKYIS PETMVALLTG KFSNIVDKFV DATA SEQUENCE IVDCRYPYEY EGGHIKTAVN LPLERDAESF LLKSPIAPCS LDKRVILIFH DATA SEQUENCE CEFSSERGPR MCRFIRERDR AVNDYPSLYY PEMYILKGGY KEFFPQHPNF DATA SEQUENCE CEPQDYRPMN HEAFKDELKT FRLKTRSWA 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 373 S HA 0.000 nan 4.470 nan 0.000 0.327 373 S C 0.000 174.566 174.600 -0.057 0.000 1.055 373 S CA 0.000 58.203 58.200 0.006 0.000 1.107 373 S CB 0.000 63.226 63.200 0.043 0.000 0.593 374 D N -0.215 120.164 120.400 -0.035 0.000 2.756 374 D HA 0.535 5.183 4.640 0.013 0.000 0.226 374 D C 0.103 176.404 176.300 0.001 0.000 1.186 374 D CA -0.612 53.324 54.000 -0.108 0.000 0.845 374 D CB 1.136 41.941 40.800 0.008 0.000 1.610 374 D HN 0.609 nan 8.370 nan 0.000 0.465 375 H N 1.754 120.862 119.070 0.064 0.000 2.533 375 H HA 0.309 4.873 4.556 0.013 0.000 0.271 375 H C 0.258 175.623 175.328 0.061 0.000 1.000 375 H CA 0.391 56.471 56.048 0.053 0.000 1.149 375 H CB 0.128 29.915 29.762 0.041 0.000 1.375 375 H HN 0.092 nan 8.280 nan 0.000 0.582 376 R N 0.683 121.284 120.500 0.169 0.000 3.006 376 R HA 0.199 4.547 4.340 0.013 0.000 0.235 376 R C 0.738 177.141 176.300 0.172 0.000 1.362 376 R CA -0.877 55.313 56.100 0.151 0.000 1.067 376 R CB 1.402 31.781 30.300 0.132 0.000 1.396 376 R HN 0.189 nan 8.270 nan 0.000 0.504 377 E N 1.354 121.667 120.200 0.189 0.000 2.405 377 E HA 0.110 4.468 4.350 0.013 0.000 0.253 377 E C -0.414 176.355 176.600 0.281 0.000 1.257 377 E CA -0.257 56.263 56.400 0.201 0.000 0.960 377 E CB 0.492 30.308 29.700 0.193 0.000 1.077 377 E HN 0.304 nan 8.360 nan 0.000 0.512 378 L N 0.577 121.928 121.223 0.213 0.000 2.468 378 L HA 0.305 4.653 4.340 0.013 0.000 0.254 378 L C 1.115 178.009 176.870 0.040 0.000 1.171 378 L CA -0.893 54.027 54.840 0.135 0.000 0.809 378 L CB 0.148 42.297 42.059 0.149 0.000 1.155 378 L HN 0.565 nan 8.230 nan 0.000 0.473 379 I N -1.618 118.744 120.570 -0.346 0.000 3.327 379 I HA 0.180 4.358 4.170 0.013 0.000 0.280 379 I C 1.524 177.444 176.117 -0.328 0.000 1.207 379 I CA -0.041 60.870 61.300 -0.650 0.000 1.280 379 I CB 0.215 37.748 38.000 -0.778 0.000 1.417 379 I HN 0.674 nan 8.210 nan 0.000 0.639 380 G N 1.784 110.381 108.800 -0.338 0.000 2.507 380 G HA2 -0.303 3.665 3.960 0.013 0.000 0.221 380 G HA3 -0.303 3.665 3.960 0.013 0.000 0.221 380 G C 0.847 175.238 174.900 -0.848 0.000 1.119 380 G CA 1.197 46.049 45.100 -0.412 0.000 0.751 380 G HN 0.965 nan 8.290 nan 0.000 0.574 381 D N -1.642 118.351 120.400 -0.678 0.000 2.388 381 D HA 0.060 4.708 4.640 0.013 0.000 0.221 381 D C 0.172 176.095 176.300 -0.629 0.000 1.133 381 D CA -1.150 52.409 54.000 -0.735 0.000 0.831 381 D CB -0.600 39.951 40.800 -0.415 0.000 0.962 381 D HN 0.385 nan 8.370 nan 0.000 0.502 382 Y N 0.180 120.385 120.300 -0.158 0.000 3.721 382 Y HA -0.305 4.252 4.550 0.012 0.000 0.218 382 Y C 1.759 177.593 175.900 -0.109 0.000 1.188 382 Y CA 0.278 58.305 58.100 -0.120 0.000 1.607 382 Y CB -2.945 35.452 38.460 -0.105 0.000 1.496 382 Y HN 0.293 nan 8.280 nan 0.000 0.626 383 S N -1.036 114.627 115.700 -0.062 0.000 2.421 383 S HA 0.186 4.663 4.470 0.013 0.000 0.224 383 S C 0.718 175.292 174.600 -0.044 0.000 1.035 383 S CA 0.766 58.932 58.200 -0.057 0.000 0.953 383 S CB 0.683 63.823 63.200 -0.100 0.000 0.810 383 S HN 0.640 nan 8.310 nan 0.000 0.497 384 K N -0.539 119.819 120.400 -0.070 0.000 2.499 384 K HA 0.752 5.079 4.320 0.013 0.000 0.284 384 K C -1.219 175.333 176.600 -0.080 0.000 1.039 384 K CA -0.905 55.349 56.287 -0.055 0.000 0.873 384 K CB 0.869 33.336 32.500 -0.055 0.000 1.545 384 K HN 0.075 nan 8.250 nan 0.000 0.402 385 A N 0.611 123.410 122.820 -0.034 0.000 2.287 385 A HA 0.570 4.897 4.320 0.013 0.000 0.273 385 A C -0.745 176.816 177.584 -0.038 0.000 1.091 385 A CA -0.557 51.485 52.037 0.008 0.000 0.817 385 A CB -0.277 18.764 19.000 0.069 0.000 1.069 385 A HN 0.446 nan 8.150 nan 0.000 0.492 386 F N 0.392 120.368 119.950 0.042 0.000 2.572 386 F HA 0.113 4.648 4.527 0.013 0.000 0.370 386 F C 1.362 177.205 175.800 0.071 0.000 1.103 386 F CA 0.310 58.354 58.000 0.074 0.000 1.286 386 F CB 0.704 39.773 39.000 0.116 0.000 1.105 386 F HN 0.549 nan 8.300 nan 0.000 0.583 387 L N 3.980 125.332 121.223 0.216 0.000 2.095 387 L HA 0.118 4.466 4.340 0.013 0.000 0.204 387 L C 0.293 177.150 176.870 -0.022 0.000 1.080 387 L CA 1.505 56.373 54.840 0.047 0.000 0.759 387 L CB -0.208 41.806 42.059 -0.076 0.000 0.914 387 L HN 0.359 nan 8.230 nan 0.000 0.439 388 L N 0.076 121.291 121.223 -0.014 0.000 2.379 388 L HA 0.300 4.648 4.340 0.013 0.000 0.269 388 L C 0.228 177.075 176.870 -0.039 0.000 1.084 388 L CA -0.552 54.167 54.840 -0.202 0.000 0.802 388 L CB 0.575 42.284 42.059 -0.582 0.000 1.175 388 L HN 0.062 nan 8.230 nan 0.000 0.448 389 Q N 1.054 120.825 119.800 -0.048 0.000 2.332 389 Q HA 0.214 4.562 4.340 0.013 0.000 0.263 389 Q C -0.301 175.691 176.000 -0.014 0.000 0.979 389 Q CA -0.051 55.752 55.803 -0.000 0.000 0.885 389 Q CB 1.153 29.898 28.738 0.013 0.000 1.218 389 Q HN 0.710 nan 8.270 nan 0.000 0.405 390 T N -1.384 113.184 114.554 0.023 0.000 2.940 390 T HA 0.730 5.088 4.350 0.013 0.000 0.288 390 T C -0.111 174.619 174.700 0.051 0.000 1.033 390 T CA -0.935 61.194 62.100 0.049 0.000 1.033 390 T CB 1.351 70.255 68.868 0.060 0.000 1.079 390 T HN 0.399 nan 8.240 nan 0.000 0.496 391 V N -1.494 118.465 119.914 0.076 0.000 3.046 391 V HA 0.706 4.834 4.120 0.013 0.000 0.316 391 V C -0.530 175.573 176.094 0.015 0.000 1.104 391 V CA -1.214 61.110 62.300 0.040 0.000 1.006 391 V CB 1.506 33.347 31.823 0.029 0.000 1.058 391 V HN 0.968 nan 8.190 nan 0.000 0.440 392 D N 0.788 121.160 120.400 -0.046 0.000 2.389 392 D HA 0.589 5.237 4.640 0.013 0.000 0.247 392 D C 0.199 176.311 176.300 -0.312 0.000 1.128 392 D CA 1.191 55.126 54.000 -0.109 0.000 0.884 392 D CB 1.199 41.949 40.800 -0.082 0.000 1.194 392 D HN 1.155 nan 8.370 nan 0.000 0.441 393 G N 2.236 110.721 108.800 -0.525 0.000 2.694 393 G HA2 0.201 4.169 3.960 0.013 0.000 0.290 393 G HA3 0.201 4.169 3.960 0.013 0.000 0.290 393 G C 0.371 174.957 174.900 -0.523 0.000 1.386 393 G CA -0.644 43.778 45.100 -1.130 0.000 0.872 393 G HN 0.499 nan 8.290 nan 0.000 0.475 394 K N -0.702 119.482 120.400 -0.361 0.000 2.044 394 K HA -0.148 4.179 4.320 0.013 0.000 0.210 394 K C 0.205 176.708 176.600 -0.163 0.000 1.049 394 K CA 1.198 57.362 56.287 -0.205 0.000 0.927 394 K CB -0.300 32.072 32.500 -0.214 0.000 0.713 394 K HN 0.597 nan 8.250 nan 0.000 0.443 395 H N 1.206 120.414 119.070 0.230 0.000 2.934 395 H HA 0.072 4.635 4.556 0.012 0.000 0.273 395 H C 0.735 176.194 175.328 0.218 0.000 1.121 395 H CA -0.433 55.745 56.048 0.216 0.000 1.451 395 H CB 1.252 31.150 29.762 0.227 0.000 1.469 395 H HN 0.201 nan 8.280 nan 0.000 0.476 396 Q N 2.202 122.110 119.800 0.179 0.000 2.234 396 Q HA -0.150 4.198 4.340 0.013 0.000 0.206 396 Q C 0.925 177.003 176.000 0.130 0.000 0.980 396 Q CA 1.389 57.265 55.803 0.121 0.000 0.869 396 Q CB 0.165 28.941 28.738 0.064 0.000 0.912 396 Q HN 0.819 nan 8.270 nan 0.000 0.436 397 D N -0.874 119.612 120.400 0.145 0.000 2.339 397 D HA 0.034 4.682 4.640 0.013 0.000 0.217 397 D C 0.758 177.109 176.300 0.085 0.000 1.050 397 D CA 0.009 54.070 54.000 0.101 0.000 0.856 397 D CB 0.080 40.932 40.800 0.087 0.000 0.922 397 D HN 0.129 nan 8.370 nan 0.000 0.518 398 L N 0.078 121.380 121.223 0.131 0.000 2.387 398 L HA 0.385 4.732 4.340 0.013 0.000 0.266 398 L C 0.523 177.415 176.870 0.036 0.000 1.059 398 L CA -0.966 53.886 54.840 0.021 0.000 0.801 398 L CB 1.193 43.208 42.059 -0.074 0.000 1.223 398 L HN -0.305 nan 8.230 nan 0.000 0.456 399 K N 1.494 121.839 120.400 -0.092 0.000 2.235 399 K HA 0.457 4.785 4.320 0.013 0.000 0.266 399 K C -1.352 175.296 176.600 0.079 0.000 0.980 399 K CA -0.430 55.844 56.287 -0.021 0.000 0.849 399 K CB 1.600 33.944 32.500 -0.259 0.000 1.098 399 K HN 0.266 nan 8.250 nan 0.000 0.445 400 Y N 1.887 122.260 120.300 0.121 0.000 2.468 400 Y HA 0.498 5.055 4.550 0.012 0.000 0.342 400 Y C 0.604 176.557 175.900 0.089 0.000 1.021 400 Y CA -1.122 57.059 58.100 0.134 0.000 1.079 400 Y CB 1.416 39.933 38.460 0.096 0.000 1.226 400 Y HN 0.448 nan 8.280 nan 0.000 0.460 401 I N -0.833 119.857 120.570 0.200 0.000 2.846 401 I HA 0.845 5.023 4.170 0.013 0.000 0.307 401 I C -0.235 175.925 176.117 0.071 0.000 1.053 401 I CA -0.985 60.338 61.300 0.038 0.000 1.050 401 I CB 2.236 40.141 38.000 -0.158 0.000 1.239 401 I HN 0.506 nan 8.210 nan 0.000 0.439 402 S N 1.967 117.688 115.700 0.035 0.000 2.693 402 S HA 0.566 5.043 4.470 0.013 0.000 0.276 402 S C -2.004 172.635 174.600 0.065 0.000 1.192 402 S CA -1.184 57.050 58.200 0.057 0.000 0.994 402 S CB 1.221 64.442 63.200 0.035 0.000 1.012 402 S HN 0.582 nan 8.310 nan 0.000 0.550 403 P HA -0.129 nan 4.420 nan 0.000 0.216 403 P C 1.350 178.699 177.300 0.083 0.000 1.153 403 P CA 1.317 64.562 63.100 0.242 0.000 0.858 403 P CB 0.042 31.871 31.700 0.215 0.000 0.789 404 E N -1.151 119.065 120.200 0.026 0.000 2.085 404 E HA -0.151 4.207 4.350 0.013 0.000 0.194 404 E C 1.599 178.150 176.600 -0.082 0.000 0.994 404 E CA 1.503 57.875 56.400 -0.047 0.000 0.801 404 E CB -0.295 29.407 29.700 0.002 0.000 0.743 404 E HN 0.195 nan 8.360 nan 0.000 0.453 405 T N 0.647 115.173 114.554 -0.046 0.000 2.867 405 T HA -0.156 4.202 4.350 0.013 0.000 0.268 405 T C 1.645 176.280 174.700 -0.108 0.000 1.057 405 T CA 1.158 63.223 62.100 -0.058 0.000 1.136 405 T CB -0.126 68.686 68.868 -0.094 0.000 0.874 405 T HN 0.131 nan 8.240 nan 0.000 0.466 406 M N 1.135 120.673 119.600 -0.103 0.000 2.117 406 M HA -0.011 4.477 4.480 0.013 0.000 0.262 406 M C 2.022 178.215 176.300 -0.179 0.000 1.065 406 M CA 1.383 56.600 55.300 -0.139 0.000 1.114 406 M CB -0.515 32.018 32.600 -0.111 0.000 1.361 406 M HN 0.032 nan 8.290 nan 0.000 0.408 407 V N 0.389 120.151 119.914 -0.253 0.000 2.515 407 V HA -0.175 3.953 4.120 0.013 0.000 0.250 407 V C 2.543 178.469 176.094 -0.279 0.000 1.058 407 V CA 1.557 63.571 62.300 -0.476 0.000 1.064 407 V CB -1.539 29.760 31.823 -0.873 0.000 0.675 407 V HN 0.632 nan 8.190 nan 0.000 0.461 408 A N -0.234 122.486 122.820 -0.167 0.000 1.902 408 A HA -0.152 4.176 4.320 0.013 0.000 0.217 408 A C 2.212 179.771 177.584 -0.042 0.000 1.181 408 A CA 1.666 53.650 52.037 -0.089 0.000 0.623 408 A CB -0.460 18.547 19.000 0.012 0.000 0.818 408 A HN 0.493 nan 8.150 nan 0.000 0.443 409 L N -0.867 120.312 121.223 -0.074 0.000 2.056 409 L HA -0.152 4.195 4.340 0.013 0.000 0.207 409 L C 2.497 179.249 176.870 -0.197 0.000 1.078 409 L CA 1.060 55.736 54.840 -0.272 0.000 0.749 409 L CB -0.420 41.152 42.059 -0.811 0.000 0.901 409 L HN 0.362 nan 8.230 nan 0.000 0.433 410 L N -0.625 120.564 121.223 -0.056 0.000 2.201 410 L HA -0.152 4.195 4.340 0.013 0.000 0.212 410 L C 2.336 179.341 176.870 0.225 0.000 1.105 410 L CA 1.561 56.533 54.840 0.221 0.000 0.775 410 L CB -0.629 41.574 42.059 0.240 0.000 0.913 410 L HN 0.423 nan 8.230 nan 0.000 0.440 411 T N -3.726 110.897 114.554 0.116 0.000 3.144 411 T HA 0.255 4.613 4.350 0.013 0.000 0.249 411 T C 1.329 176.073 174.700 0.073 0.000 1.089 411 T CA 0.296 62.472 62.100 0.126 0.000 0.989 411 T CB 0.292 69.211 68.868 0.085 0.000 0.992 411 T HN 0.422 nan 8.240 nan 0.000 0.540 412 G N 2.250 111.097 108.800 0.077 0.000 2.160 412 G HA2 -0.273 3.695 3.960 0.013 0.000 0.244 412 G HA3 -0.273 3.695 3.960 0.013 0.000 0.244 412 G C 0.873 175.758 174.900 -0.025 0.000 1.022 412 G CA 0.238 45.378 45.100 0.068 0.000 0.741 412 G HN 0.476 nan 8.290 nan 0.000 0.508 413 K N -0.769 119.550 120.400 -0.135 0.000 2.283 413 K HA 0.055 4.383 4.320 0.013 0.000 0.202 413 K C 1.102 177.396 176.600 -0.509 0.000 1.048 413 K CA 0.935 56.999 56.287 -0.371 0.000 0.948 413 K CB -0.081 32.069 32.500 -0.583 0.000 0.742 413 K HN 0.543 nan 8.250 nan 0.000 0.458 414 F N 0.718 120.641 119.950 -0.045 0.000 2.772 414 F HA 0.086 4.621 4.527 0.013 0.000 0.302 414 F C 1.716 177.521 175.800 0.008 0.000 1.136 414 F CA -0.376 57.606 58.000 -0.030 0.000 1.322 414 F CB 0.065 39.026 39.000 -0.065 0.000 0.967 414 F HN -0.091 nan 8.300 nan 0.000 0.513 415 S N -0.181 115.594 115.700 0.126 0.000 2.419 415 S HA -0.265 4.213 4.470 0.013 0.000 0.233 415 S C 1.710 176.371 174.600 0.102 0.000 1.016 415 S CA 1.680 59.953 58.200 0.122 0.000 0.974 415 S CB -0.959 62.295 63.200 0.091 0.000 0.786 415 S HN 0.641 nan 8.310 nan 0.000 0.492 416 N N 1.618 120.367 118.700 0.082 0.000 2.244 416 N HA 0.028 4.776 4.740 0.013 0.000 0.183 416 N C 1.548 177.108 175.510 0.083 0.000 1.016 416 N CA 1.537 54.627 53.050 0.068 0.000 0.866 416 N CB -0.408 38.110 38.487 0.051 0.000 0.980 416 N HN 0.510 nan 8.380 nan 0.000 0.430 417 I N -0.463 120.178 120.570 0.119 0.000 3.883 417 I HA 0.130 4.307 4.170 0.013 0.000 0.305 417 I C -0.194 175.989 176.117 0.110 0.000 1.247 417 I CA -0.009 61.358 61.300 0.111 0.000 1.350 417 I CB 0.778 38.858 38.000 0.133 0.000 1.194 417 I HN -0.079 nan 8.210 nan 0.000 0.441 418 V N 1.939 121.940 119.914 0.145 0.000 2.348 418 V HA 0.065 4.193 4.120 0.013 0.000 0.270 418 V C 0.497 176.695 176.094 0.172 0.000 1.037 418 V CA 0.002 62.391 62.300 0.149 0.000 0.872 418 V CB 1.311 33.228 31.823 0.157 0.000 1.002 418 V HN 0.157 nan 8.190 nan 0.000 0.464 419 D N 3.880 124.362 120.400 0.137 0.000 2.120 419 D HA 0.031 4.678 4.640 0.013 0.000 0.202 419 D C 0.621 177.000 176.300 0.133 0.000 0.972 419 D CA 1.422 55.491 54.000 0.115 0.000 0.837 419 D CB 0.404 41.250 40.800 0.077 0.000 0.989 419 D HN 0.550 nan 8.370 nan 0.000 0.469 420 K N -0.976 119.516 120.400 0.154 0.000 2.502 420 K HA 0.387 4.715 4.320 0.013 0.000 0.257 420 K C -1.427 175.304 176.600 0.218 0.000 0.938 420 K CA -0.883 55.471 56.287 0.113 0.000 0.819 420 K CB 2.464 34.992 32.500 0.046 0.000 1.333 420 K HN 0.003 nan 8.250 nan 0.000 0.434 421 F N -1.125 118.854 119.950 0.048 0.000 2.557 421 F HA 0.591 5.126 4.527 0.012 0.000 0.316 421 F C -1.132 174.674 175.800 0.011 0.000 1.141 421 F CA -1.206 56.814 58.000 0.033 0.000 0.922 421 F CB 0.942 39.961 39.000 0.032 0.000 1.194 421 F HN 0.051 nan 8.300 nan 0.000 0.443 422 V N 5.166 125.088 119.914 0.014 0.000 2.398 422 V HA 0.407 4.534 4.120 0.013 0.000 0.286 422 V C 0.138 176.181 176.094 -0.085 0.000 1.026 422 V CA -0.724 61.520 62.300 -0.094 0.000 0.868 422 V CB 1.615 33.380 31.823 -0.098 0.000 0.982 422 V HN 0.752 nan 8.190 nan 0.000 0.443 423 I N 5.332 125.859 120.570 -0.071 0.000 2.304 423 I HA 0.296 4.473 4.170 0.013 0.000 0.291 423 I C -0.304 175.704 176.117 -0.181 0.000 1.018 423 I CA -0.463 60.807 61.300 -0.050 0.000 1.260 423 I CB 1.479 39.520 38.000 0.067 0.000 1.390 423 I HN 0.274 nan 8.210 nan 0.000 0.475 424 V N 5.576 125.284 119.914 -0.343 0.000 2.334 424 V HA 0.141 4.269 4.120 0.013 0.000 0.267 424 V C 0.060 175.927 176.094 -0.379 0.000 1.040 424 V CA -0.437 61.612 62.300 -0.418 0.000 0.866 424 V CB 1.205 32.625 31.823 -0.671 0.000 1.019 424 V HN 0.617 nan 8.190 nan 0.000 0.468 425 D N 3.977 124.141 120.400 -0.392 0.000 2.347 425 D HA 0.170 4.817 4.640 0.013 0.000 0.235 425 D C 0.564 176.631 176.300 -0.388 0.000 1.149 425 D CA -0.321 53.330 54.000 -0.582 0.000 0.850 425 D CB 1.450 42.103 40.800 -0.245 0.000 1.061 425 D HN 0.583 nan 8.370 nan 0.000 0.487 426 C N 4.549 123.654 119.300 -0.324 0.000 2.578 426 C HA 0.213 4.681 4.460 0.013 0.000 0.285 426 C C 1.278 176.127 174.990 -0.235 0.000 1.297 426 C CA -0.475 58.432 59.018 -0.185 0.000 1.690 426 C CB -1.412 26.290 27.740 -0.064 0.000 1.773 426 C HN 0.408 nan 8.230 nan 0.000 0.594 427 R N 0.006 120.316 120.500 -0.318 0.000 2.649 427 R HA 0.301 4.649 4.340 0.013 0.000 0.270 427 R C -0.463 175.567 176.300 -0.450 0.000 1.105 427 R CA -0.320 55.514 56.100 -0.444 0.000 1.193 427 R CB 0.293 30.363 30.300 -0.383 0.000 1.120 427 R HN 0.242 nan 8.270 nan 0.000 0.561 428 Y N 0.776 120.752 120.300 -0.540 0.000 2.426 428 Y HA 0.060 4.617 4.550 0.011 0.000 0.344 428 Y C -1.294 174.161 175.900 -0.742 0.000 1.256 428 Y CA -2.295 55.297 58.100 -0.847 0.000 1.451 428 Y CB -0.329 37.624 38.460 -0.845 0.000 1.342 428 Y HN 0.472 nan 8.280 nan 0.000 0.600 429 P HA -0.227 nan 4.420 nan 0.000 0.216 429 P C 1.216 178.434 177.300 -0.135 0.000 1.150 429 P CA 2.115 65.068 63.100 -0.244 0.000 0.843 429 P CB -0.222 31.391 31.700 -0.144 0.000 0.787 430 Y N -0.381 119.841 120.300 -0.129 0.000 2.293 430 Y HA -0.026 4.531 4.550 0.012 0.000 0.291 430 Y C 1.941 177.661 175.900 -0.300 0.000 1.137 430 Y CA 0.774 58.756 58.100 -0.197 0.000 1.202 430 Y CB -1.664 36.658 38.460 -0.229 0.000 0.990 430 Y HN -0.009 nan 8.280 nan 0.000 0.537 431 E N 0.027 119.736 120.200 -0.819 0.000 2.031 431 E HA -0.240 4.118 4.350 0.013 0.000 0.193 431 E C 1.924 178.323 176.600 -0.336 0.000 0.994 431 E CA 1.544 57.600 56.400 -0.573 0.000 0.800 431 E CB -0.538 28.792 29.700 -0.615 0.000 0.752 431 E HN 0.620 nan 8.360 nan 0.000 0.447 432 Y N 2.030 122.093 120.300 -0.396 0.000 2.114 432 Y HA -0.267 4.290 4.550 0.012 0.000 0.282 432 Y C 1.916 177.744 175.900 -0.121 0.000 1.165 432 Y CA 1.984 59.916 58.100 -0.280 0.000 1.148 432 Y CB 0.005 38.277 38.460 -0.314 0.000 0.972 432 Y HN 0.019 nan 8.280 nan 0.000 0.504 433 E N -0.788 119.410 120.200 -0.004 0.000 2.204 433 E HA -0.143 4.215 4.350 0.013 0.000 0.195 433 E C 2.148 178.679 176.600 -0.116 0.000 0.990 433 E CA 0.800 57.187 56.400 -0.022 0.000 0.821 433 E CB -0.425 29.305 29.700 0.050 0.000 0.750 433 E HN 0.621 nan 8.360 nan 0.000 0.477 434 G N 0.418 109.101 108.800 -0.194 0.000 2.848 434 G HA2 0.220 4.187 3.960 0.013 0.000 0.208 434 G HA3 0.220 4.187 3.960 0.013 0.000 0.208 434 G C 0.410 175.165 174.900 -0.241 0.000 1.152 434 G CA 0.372 45.342 45.100 -0.218 0.000 0.789 434 G HN 0.341 nan 8.290 nan 0.000 0.531 435 G N 0.364 108.976 108.800 -0.313 0.000 2.380 435 G HA2 0.399 4.367 3.960 0.013 0.000 0.250 435 G HA3 0.399 4.367 3.960 0.013 0.000 0.250 435 G C -0.898 173.624 174.900 -0.630 0.000 1.578 435 G CA -0.411 44.461 45.100 -0.380 0.000 0.974 435 G HN 0.775 nan 8.290 nan 0.000 0.680 436 H N 0.834 119.641 119.070 -0.438 0.000 2.960 436 H HA 0.679 5.243 4.556 0.012 0.000 0.338 436 H C -0.573 174.809 175.328 0.089 0.000 1.261 436 H CA -1.156 54.650 56.048 -0.404 0.000 1.136 436 H CB 1.535 30.887 29.762 -0.684 0.000 1.875 436 H HN 0.445 nan 8.280 nan 0.000 0.550 437 I N 1.607 122.377 120.570 0.332 0.000 2.529 437 I HA 0.057 4.235 4.170 0.013 0.000 0.284 437 I C 0.633 176.918 176.117 0.280 0.000 1.082 437 I CA -0.257 61.206 61.300 0.271 0.000 1.406 437 I CB 0.581 38.610 38.000 0.047 0.000 1.405 437 I HN 0.270 nan 8.210 nan 0.000 0.548 438 K N 3.740 124.281 120.400 0.235 0.000 2.489 438 K HA 0.012 4.340 4.320 0.013 0.000 0.278 438 K C 0.980 177.697 176.600 0.195 0.000 1.000 438 K CA 1.207 57.614 56.287 0.200 0.000 1.012 438 K CB 0.266 32.873 32.500 0.179 0.000 0.903 438 K HN 0.993 nan 8.250 nan 0.000 0.485 439 T N -2.033 112.619 114.554 0.163 0.000 6.424 439 T HA -0.246 4.112 4.350 0.013 0.000 0.279 439 T C 0.261 174.998 174.700 0.062 0.000 2.176 439 T CA 0.560 62.712 62.100 0.087 0.000 3.628 439 T CB -1.689 67.189 68.868 0.018 0.000 1.165 439 T HN 0.746 nan 8.240 nan 0.000 1.080 440 A N 0.668 123.566 122.820 0.130 0.000 2.445 440 A HA 0.671 4.999 4.320 0.013 0.000 0.242 440 A C 0.620 178.205 177.584 0.003 0.000 1.075 440 A CA 0.264 52.348 52.037 0.078 0.000 0.777 440 A CB 1.035 20.143 19.000 0.181 0.000 1.013 440 A HN 1.486 nan 8.150 nan 0.000 0.493 441 V N 2.984 122.800 119.914 -0.162 0.000 2.532 441 V HA 0.334 4.461 4.120 0.013 0.000 0.295 441 V C 0.190 175.960 176.094 -0.541 0.000 1.041 441 V CA -0.860 61.212 62.300 -0.380 0.000 0.926 441 V CB 1.467 32.945 31.823 -0.576 0.000 0.992 441 V HN 0.974 nan 8.190 nan 0.000 0.457 442 N N 5.955 124.150 118.700 -0.841 0.000 2.426 442 N HA 0.420 5.168 4.740 0.013 0.000 0.257 442 N C -1.171 173.997 175.510 -0.571 0.000 1.002 442 N CA -0.498 52.010 53.050 -0.903 0.000 0.942 442 N CB 0.757 38.305 38.487 -1.566 0.000 1.112 442 N HN 0.665 nan 8.380 nan 0.000 0.499 443 L N 6.386 127.369 121.223 -0.400 0.000 2.488 443 L HA 0.366 4.714 4.340 0.013 0.000 0.250 443 L C -1.646 175.156 176.870 -0.113 0.000 1.280 443 L CA -1.306 53.389 54.840 -0.240 0.000 0.929 443 L CB 1.708 43.634 42.059 -0.220 0.000 1.200 443 L HN 0.471 nan 8.230 nan 0.000 0.495 444 P HA -0.025 nan 4.420 nan 0.000 0.227 444 P C 0.332 177.733 177.300 0.168 0.000 1.161 444 P CA 0.775 63.910 63.100 0.059 0.000 0.788 444 P CB 0.707 32.446 31.700 0.065 0.000 0.822 445 L N 0.051 121.356 121.223 0.137 0.000 2.317 445 L HA 0.278 4.626 4.340 0.013 0.000 0.281 445 L C 1.782 178.645 176.870 -0.011 0.000 1.024 445 L CA -0.741 54.143 54.840 0.074 0.000 0.810 445 L CB 1.408 43.504 42.059 0.062 0.000 1.240 445 L HN -0.237 nan 8.230 nan 0.000 0.427 446 E N 2.198 122.315 120.200 -0.138 0.000 2.114 446 E HA -0.292 4.066 4.350 0.013 0.000 0.199 446 E C 1.958 178.542 176.600 -0.027 0.000 1.008 446 E CA 1.785 57.996 56.400 -0.316 0.000 0.810 446 E CB -0.060 29.141 29.700 -0.831 0.000 0.739 446 E HN 0.579 nan 8.360 nan 0.000 0.456 447 R N 1.147 121.631 120.500 -0.028 0.000 2.091 447 R HA -0.185 4.163 4.340 0.013 0.000 0.238 447 R C 1.325 177.675 176.300 0.083 0.000 1.136 447 R CA 1.949 58.078 56.100 0.048 0.000 0.959 447 R CB -0.376 29.935 30.300 0.018 0.000 0.856 447 R HN 0.069 nan 8.270 nan 0.000 0.437 448 D N 1.314 121.752 120.400 0.063 0.000 2.117 448 D HA -0.043 4.605 4.640 0.013 0.000 0.198 448 D C 2.048 178.418 176.300 0.116 0.000 0.982 448 D CA 1.672 55.714 54.000 0.070 0.000 0.828 448 D CB -0.281 40.532 40.800 0.022 0.000 0.967 448 D HN 0.435 nan 8.370 nan 0.000 0.464 449 A N 1.059 123.957 122.820 0.130 0.000 1.902 449 A HA -0.226 4.101 4.320 0.013 0.000 0.217 449 A C 2.138 179.872 177.584 0.250 0.000 1.181 449 A CA 1.927 54.079 52.037 0.191 0.000 0.623 449 A CB -0.650 18.502 19.000 0.253 0.000 0.818 449 A HN 0.295 nan 8.150 nan 0.000 0.443 450 E N -0.081 120.293 120.200 0.288 0.000 2.077 450 E HA -0.188 4.169 4.350 0.013 0.000 0.193 450 E C 2.138 178.834 176.600 0.159 0.000 0.989 450 E CA 1.582 58.124 56.400 0.236 0.000 0.800 450 E CB -0.212 29.651 29.700 0.271 0.000 0.746 450 E HN 0.603 nan 8.360 nan 0.000 0.452 451 S N -0.648 115.141 115.700 0.150 0.000 2.368 451 S HA -0.179 4.298 4.470 0.013 0.000 0.224 451 S C 1.832 176.501 174.600 0.115 0.000 1.029 451 S CA 1.089 59.355 58.200 0.109 0.000 0.988 451 S CB -0.553 62.706 63.200 0.099 0.000 0.838 451 S HN 0.492 nan 8.310 nan 0.000 0.462 452 F N 1.222 121.177 119.950 0.008 0.000 2.186 452 F HA 0.203 4.737 4.527 0.013 0.000 0.299 452 F C 1.797 177.590 175.800 -0.011 0.000 1.090 452 F CA 1.388 59.379 58.000 -0.016 0.000 1.307 452 F CB -0.002 38.975 39.000 -0.038 0.000 1.019 452 F HN 0.211 nan 8.300 nan 0.000 0.489 453 L N -0.996 120.326 121.223 0.164 0.000 2.357 453 L HA 0.047 4.395 4.340 0.013 0.000 0.211 453 L C 1.748 178.696 176.870 0.129 0.000 1.075 453 L CA 0.415 55.325 54.840 0.116 0.000 0.830 453 L CB -0.095 42.033 42.059 0.115 0.000 0.996 453 L HN 0.110 nan 8.230 nan 0.000 0.467 454 L N -0.862 120.407 121.223 0.078 0.000 2.556 454 L HA 0.058 4.406 4.340 0.013 0.000 0.226 454 L C 2.384 179.197 176.870 -0.095 0.000 1.089 454 L CA 0.110 54.947 54.840 -0.006 0.000 0.864 454 L CB -0.041 42.061 42.059 0.072 0.000 1.067 454 L HN 0.121 nan 8.230 nan 0.000 0.477 455 K N 0.863 121.225 120.400 -0.063 0.000 2.001 455 K HA -0.028 4.300 4.320 0.013 0.000 0.208 455 K C 0.160 176.681 176.600 -0.131 0.000 1.048 455 K CA 1.122 57.366 56.287 -0.071 0.000 0.932 455 K CB 0.198 32.673 32.500 -0.042 0.000 0.715 455 K HN 0.182 nan 8.250 nan 0.000 0.437 456 S N 2.738 118.338 115.700 -0.166 0.000 2.542 456 S HA 0.347 4.824 4.470 0.013 0.000 0.245 456 S C -2.602 171.849 174.600 -0.248 0.000 1.325 456 S CA -1.254 56.827 58.200 -0.198 0.000 1.176 456 S CB 1.681 64.787 63.200 -0.157 0.000 1.045 456 S HN 0.137 nan 8.310 nan 0.000 0.481 457 P HA 0.109 nan 4.420 nan 0.000 0.266 457 P C -0.592 176.591 177.300 -0.195 0.000 1.193 457 P CA -0.102 62.760 63.100 -0.397 0.000 0.770 457 P CB 0.347 31.488 31.700 -0.933 0.000 0.836 458 I N 1.798 122.360 120.570 -0.013 0.000 2.337 458 I HA 0.370 4.548 4.170 0.013 0.000 0.291 458 I C 0.587 176.718 176.117 0.024 0.000 1.046 458 I CA 0.068 61.374 61.300 0.009 0.000 1.324 458 I CB 0.458 38.503 38.000 0.075 0.000 1.409 458 I HN 0.321 nan 8.210 nan 0.000 0.494 459 A N 8.657 131.464 122.820 -0.022 0.000 2.356 459 A HA 0.887 5.215 4.320 0.013 0.000 0.323 459 A C -2.612 174.975 177.584 0.005 0.000 1.119 459 A CA -1.707 50.321 52.037 -0.015 0.000 0.790 459 A CB 0.838 19.816 19.000 -0.036 0.000 1.273 459 A HN 0.399 nan 8.150 nan 0.000 0.452 460 P HA 0.224 nan 4.420 nan 0.000 0.271 460 P C 0.415 177.722 177.300 0.012 0.000 1.216 460 P CA -0.294 62.820 63.100 0.023 0.000 0.776 460 P CB 0.640 32.356 31.700 0.027 0.000 0.881 461 C N 0.681 119.990 119.300 0.016 0.000 2.456 461 C HA 0.055 4.523 4.460 0.013 0.000 0.279 461 C C 1.398 176.394 174.990 0.010 0.000 1.427 461 C CA 1.048 60.072 59.018 0.010 0.000 1.778 461 C CB -1.072 26.676 27.740 0.012 0.000 1.842 461 C HN 0.688 nan 8.230 nan 0.000 0.531 462 S N -1.102 114.607 115.700 0.015 0.000 2.547 462 S HA 0.422 4.899 4.470 0.013 0.000 0.281 462 S C 0.132 174.738 174.600 0.010 0.000 1.118 462 S CA -0.695 57.513 58.200 0.012 0.000 0.947 462 S CB 0.890 64.100 63.200 0.017 0.000 1.053 462 S HN 0.355 nan 8.310 nan 0.000 0.482 463 L N 2.666 123.891 121.223 0.003 0.000 2.265 463 L HA -0.049 4.299 4.340 0.013 0.000 0.215 463 L C 1.256 178.126 176.870 0.000 0.000 1.117 463 L CA 1.499 56.337 54.840 -0.003 0.000 0.782 463 L CB -0.178 41.876 42.059 -0.008 0.000 0.914 463 L HN 0.738 nan 8.230 nan 0.000 0.441 464 D N 0.053 120.457 120.400 0.007 0.000 2.183 464 D HA -0.071 4.577 4.640 0.013 0.000 0.203 464 D C 0.714 177.026 176.300 0.019 0.000 0.969 464 D CA 0.950 54.956 54.000 0.011 0.000 0.842 464 D CB 0.145 40.954 40.800 0.016 0.000 0.957 464 D HN 0.362 nan 8.370 nan 0.000 0.484 465 K N 0.498 120.913 120.400 0.025 0.000 2.087 465 K HA 0.439 4.766 4.320 0.013 0.000 0.255 465 K C 0.341 176.963 176.600 0.036 0.000 0.988 465 K CA -0.466 55.844 56.287 0.038 0.000 0.915 465 K CB 1.666 34.197 32.500 0.050 0.000 1.043 465 K HN -0.176 nan 8.250 nan 0.000 0.457 466 R N 0.463 120.993 120.500 0.051 0.000 2.720 466 R HA 0.478 4.826 4.340 0.013 0.000 0.272 466 R C -0.847 175.506 176.300 0.089 0.000 0.991 466 R CA -0.903 55.228 56.100 0.052 0.000 1.010 466 R CB 1.528 31.855 30.300 0.044 0.000 1.141 466 R HN 0.225 nan 8.270 nan 0.000 0.494 467 V N 3.474 123.448 119.914 0.099 0.000 2.513 467 V HA 0.503 4.631 4.120 0.013 0.000 0.299 467 V C -0.106 176.096 176.094 0.179 0.000 1.035 467 V CA -0.577 61.814 62.300 0.152 0.000 0.889 467 V CB 1.719 33.647 31.823 0.175 0.000 0.988 467 V HN 0.571 nan 8.190 nan 0.000 0.440 468 I N 4.730 125.425 120.570 0.208 0.000 2.730 468 I HA 0.510 4.688 4.170 0.013 0.000 0.298 468 I C -0.967 175.262 176.117 0.188 0.000 1.089 468 I CA -0.638 60.792 61.300 0.217 0.000 1.041 468 I CB 2.362 40.507 38.000 0.241 0.000 1.235 468 I HN 0.308 nan 8.210 nan 0.000 0.423 469 L N 5.822 127.129 121.223 0.139 0.000 2.346 469 L HA 0.598 4.945 4.340 0.013 0.000 0.274 469 L C -1.166 175.753 176.870 0.080 0.000 1.007 469 L CA -0.865 53.966 54.840 -0.016 0.000 0.818 469 L CB 2.225 44.199 42.059 -0.142 0.000 1.284 469 L HN 0.387 nan 8.230 nan 0.000 0.424 470 I N 2.289 122.834 120.570 -0.042 0.000 2.418 470 I HA 0.406 4.584 4.170 0.013 0.000 0.287 470 I C -0.571 175.459 176.117 -0.145 0.000 1.008 470 I CA 0.093 61.426 61.300 0.055 0.000 1.104 470 I CB 1.484 39.545 38.000 0.102 0.000 1.264 470 I HN 0.192 nan 8.210 nan 0.000 0.438 471 F N 4.639 124.625 119.950 0.059 0.000 2.483 471 F HA 0.731 5.266 4.527 0.013 0.000 0.329 471 F C 0.207 176.064 175.800 0.094 0.000 1.064 471 F CA -0.285 57.721 58.000 0.010 0.000 0.986 471 F CB 1.475 40.459 39.000 -0.026 0.000 1.218 471 F HN 0.642 nan 8.300 nan 0.000 0.484 472 H N -1.097 118.065 119.070 0.154 0.000 3.024 472 H HA 0.619 5.183 4.556 0.012 0.000 0.324 472 H C -1.089 174.275 175.328 0.060 0.000 1.347 472 H CA -1.630 54.480 56.048 0.104 0.000 1.182 472 H CB 0.722 30.524 29.762 0.067 0.000 1.889 472 H HN 0.784 nan 8.280 nan 0.000 0.528 473 C N 0.481 119.885 119.300 0.173 0.000 3.925 473 C HA 0.536 5.004 4.460 0.013 0.000 0.259 473 C C 1.638 176.702 174.990 0.123 0.000 3.437 473 C CA 0.083 59.126 59.018 0.041 0.000 1.834 473 C CB 0.845 28.571 27.740 -0.022 0.000 3.946 473 C HN 1.079 nan 8.230 nan 0.000 0.494 474 E N -0.271 119.876 120.200 -0.088 0.000 2.072 474 E HA 0.005 4.362 4.350 0.013 0.000 0.190 474 E C 1.063 177.384 176.600 -0.464 0.000 0.982 474 E CA 1.493 57.710 56.400 -0.305 0.000 0.803 474 E CB -0.072 29.297 29.700 -0.551 0.000 0.755 474 E HN 0.702 nan 8.360 nan 0.000 0.453 475 F N -0.505 119.540 119.950 0.158 0.000 2.706 475 F HA 0.344 4.879 4.527 0.014 0.000 0.313 475 F C 0.671 176.575 175.800 0.173 0.000 1.096 475 F CA -0.123 57.965 58.000 0.147 0.000 1.219 475 F CB 0.827 39.901 39.000 0.125 0.000 1.051 475 F HN -0.228 nan 8.300 nan 0.000 0.568 476 S N 0.359 116.236 115.700 0.295 0.000 3.641 476 S HA -0.252 4.225 4.470 0.013 0.000 0.346 476 S C 1.657 176.461 174.600 0.340 0.000 1.074 476 S CA 0.847 59.223 58.200 0.293 0.000 1.026 476 S CB -1.529 61.861 63.200 0.317 0.000 0.908 476 S HN 0.577 nan 8.310 nan 0.000 0.479 477 S N -0.791 115.110 115.700 0.335 0.000 2.506 477 S HA 0.225 4.703 4.470 0.013 0.000 0.230 477 S C 1.370 176.156 174.600 0.309 0.000 1.066 477 S CA 0.778 59.169 58.200 0.319 0.000 0.940 477 S CB 0.232 63.585 63.200 0.255 0.000 0.818 477 S HN 0.340 nan 8.310 nan 0.000 0.518 478 E N 0.952 121.292 120.200 0.233 0.000 2.538 478 E HA 0.413 4.770 4.350 0.013 0.000 0.188 478 E C 2.220 178.882 176.600 0.103 0.000 1.014 478 E CA 0.279 56.785 56.400 0.176 0.000 1.140 478 E CB -0.480 29.314 29.700 0.156 0.000 1.262 478 E HN 0.308 nan 8.360 nan 0.000 0.488 479 R N 0.377 120.927 120.500 0.083 0.000 2.115 479 R HA -0.145 4.203 4.340 0.013 0.000 0.239 479 R C 2.247 178.557 176.300 0.018 0.000 1.133 479 R CA 1.751 57.872 56.100 0.035 0.000 0.935 479 R CB -0.878 29.410 30.300 -0.020 0.000 0.853 479 R HN 0.263 nan 8.270 nan 0.000 0.433 480 G N 1.333 110.157 108.800 0.041 0.000 2.545 480 G HA2 -0.234 3.734 3.960 0.013 0.000 0.217 480 G HA3 -0.234 3.734 3.960 0.013 0.000 0.217 480 G C -0.980 173.882 174.900 -0.063 0.000 1.218 480 G CA 0.867 45.998 45.100 0.052 0.000 0.787 480 G HN 0.269 nan 8.290 nan 0.000 0.571 481 P HA -0.119 nan 4.420 nan 0.000 0.216 481 P C 1.961 179.107 177.300 -0.257 0.000 1.154 481 P CA 1.343 64.293 63.100 -0.250 0.000 0.865 481 P CB -0.088 31.401 31.700 -0.352 0.000 0.789 482 R N -1.134 119.278 120.500 -0.146 0.000 2.073 482 R HA -0.124 4.224 4.340 0.013 0.000 0.234 482 R C 2.202 178.449 176.300 -0.088 0.000 1.134 482 R CA 1.737 57.782 56.100 -0.093 0.000 0.952 482 R CB -0.757 29.526 30.300 -0.028 0.000 0.850 482 R HN 0.071 nan 8.270 nan 0.000 0.433 483 M N 0.091 119.626 119.600 -0.108 0.000 2.159 483 M HA -0.182 4.305 4.480 0.013 0.000 0.263 483 M C 2.276 178.370 176.300 -0.343 0.000 1.063 483 M CA 1.491 56.746 55.300 -0.076 0.000 1.110 483 M CB -0.590 32.022 32.600 0.021 0.000 1.374 483 M HN 0.285 nan 8.290 nan 0.000 0.411 484 C N 0.267 119.112 119.300 -0.759 0.000 2.432 484 C HA -0.118 4.350 4.460 0.013 0.000 0.277 484 C C 2.747 177.465 174.990 -0.455 0.000 1.249 484 C CA 1.190 59.546 59.018 -1.103 0.000 1.725 484 C CB -0.920 26.277 27.740 -0.906 0.000 2.028 484 C HN 0.588 nan 8.230 nan 0.000 0.477 485 R N -0.743 119.597 120.500 -0.267 0.000 2.096 485 R HA -0.113 4.234 4.340 0.013 0.000 0.235 485 R C 2.088 178.359 176.300 -0.048 0.000 1.127 485 R CA 1.835 57.857 56.100 -0.129 0.000 0.968 485 R CB -0.692 29.554 30.300 -0.091 0.000 0.861 485 R HN 0.702 nan 8.270 nan 0.000 0.440 486 F N 1.550 121.416 119.950 -0.141 0.000 2.146 486 F HA -0.157 4.378 4.527 0.013 0.000 0.298 486 F C 1.933 177.711 175.800 -0.035 0.000 1.096 486 F CA 1.194 59.153 58.000 -0.069 0.000 1.275 486 F CB -0.046 38.922 39.000 -0.053 0.000 1.008 486 F HN -0.159 nan 8.300 nan 0.000 0.480 487 I N 0.816 121.261 120.570 -0.208 0.000 2.286 487 I HA -0.218 3.959 4.170 0.013 0.000 0.248 487 I C 2.447 178.476 176.117 -0.146 0.000 1.115 487 I CA 1.257 62.428 61.300 -0.214 0.000 1.392 487 I CB -1.316 36.720 38.000 0.059 0.000 1.065 487 I HN 0.204 nan 8.210 nan 0.000 0.418 488 R N 1.414 121.847 120.500 -0.111 0.000 2.115 488 R HA -0.151 4.197 4.340 0.013 0.000 0.230 488 R C 2.120 178.372 176.300 -0.079 0.000 1.111 488 R CA 1.458 57.524 56.100 -0.056 0.000 0.976 488 R CB -0.506 29.766 30.300 -0.047 0.000 0.870 488 R HN 0.404 nan 8.270 nan 0.000 0.445 489 E N -0.129 119.994 120.200 -0.128 0.000 2.051 489 E HA -0.193 4.165 4.350 0.013 0.000 0.192 489 E C 1.568 178.084 176.600 -0.140 0.000 0.991 489 E CA 0.944 57.277 56.400 -0.112 0.000 0.799 489 E CB 0.073 29.715 29.700 -0.097 0.000 0.748 489 E HN 0.184 nan 8.360 nan 0.000 0.449 490 R N 0.888 121.229 120.500 -0.265 0.000 2.092 490 R HA -0.101 4.247 4.340 0.013 0.000 0.231 490 R C 1.996 178.252 176.300 -0.074 0.000 1.119 490 R CA 1.146 57.121 56.100 -0.208 0.000 0.970 490 R CB -0.859 29.224 30.300 -0.363 0.000 0.864 490 R HN 0.302 nan 8.270 nan 0.000 0.440 491 D N 0.627 121.002 120.400 -0.040 0.000 2.117 491 D HA -0.121 4.527 4.640 0.013 0.000 0.197 491 D C 1.846 178.120 176.300 -0.044 0.000 0.987 491 D CA 0.912 54.929 54.000 0.028 0.000 0.829 491 D CB 0.184 41.033 40.800 0.081 0.000 0.961 491 D HN -0.039 nan 8.370 nan 0.000 0.460 492 R N 0.323 120.799 120.500 -0.040 0.000 2.081 492 R HA -0.002 4.346 4.340 0.013 0.000 0.235 492 R C 2.238 178.527 176.300 -0.017 0.000 1.131 492 R CA 1.064 57.152 56.100 -0.020 0.000 0.960 492 R CB -0.902 29.404 30.300 0.010 0.000 0.856 492 R HN 0.193 nan 8.270 nan 0.000 0.436 493 A N 0.920 123.726 122.820 -0.024 0.000 1.908 493 A HA -0.129 4.199 4.320 0.013 0.000 0.218 493 A C 2.110 179.686 177.584 -0.012 0.000 1.181 493 A CA 1.917 53.944 52.037 -0.016 0.000 0.627 493 A CB -0.481 18.506 19.000 -0.021 0.000 0.818 493 A HN 0.241 nan 8.150 nan 0.000 0.445 494 V N -3.229 116.679 119.914 -0.010 0.000 3.633 494 V HA 0.245 4.372 4.120 0.013 0.000 0.283 494 V C 0.131 176.196 176.094 -0.048 0.000 1.305 494 V CA -0.142 62.160 62.300 0.003 0.000 1.153 494 V CB -0.910 30.954 31.823 0.069 0.000 0.950 494 V HN 0.386 nan 8.190 nan 0.000 0.432 495 N N 0.503 119.146 118.700 -0.095 0.000 2.381 495 N HA 0.398 5.145 4.740 0.013 0.000 0.294 495 N C -1.316 174.144 175.510 -0.083 0.000 1.216 495 N CA -0.551 52.402 53.050 -0.162 0.000 0.803 495 N CB 1.963 40.277 38.487 -0.289 0.000 1.372 495 N HN 0.249 nan 8.380 nan 0.000 0.500 496 D N 1.087 121.433 120.400 -0.089 0.000 2.277 496 D HA 0.051 4.699 4.640 0.013 0.000 0.249 496 D C -0.284 176.016 176.300 0.000 0.000 1.134 496 D CA 0.060 54.046 54.000 -0.023 0.000 0.863 496 D CB 0.797 41.578 40.800 -0.031 0.000 1.143 496 D HN 0.359 nan 8.370 nan 0.000 0.458 497 Y N 4.825 125.088 120.300 -0.061 0.000 2.712 497 Y HA 0.053 4.611 4.550 0.013 0.000 0.333 497 Y C -1.346 174.536 175.900 -0.030 0.000 1.225 497 Y CA -0.685 57.387 58.100 -0.046 0.000 1.499 497 Y CB 0.798 39.250 38.460 -0.013 0.000 1.288 497 Y HN 0.272 nan 8.280 nan 0.000 0.575 498 P HA 0.213 nan 4.420 nan 0.000 0.274 498 P C -0.843 176.161 177.300 -0.494 0.000 1.673 498 P CA -0.174 62.388 63.100 -0.896 0.000 1.193 498 P CB 0.322 31.368 31.700 -1.090 0.000 1.571 499 S N 0.510 116.013 115.700 -0.328 0.000 2.585 499 S HA 0.431 4.908 4.470 0.013 0.000 0.273 499 S C 0.227 174.623 174.600 -0.339 0.000 1.339 499 S CA 0.119 58.133 58.200 -0.311 0.000 1.028 499 S CB 0.450 63.492 63.200 -0.264 0.000 0.906 499 S HN 0.143 nan 8.310 nan 0.000 0.528 500 L N 0.813 121.822 121.223 -0.358 0.000 2.469 500 L HA 0.380 4.727 4.340 0.013 0.000 0.256 500 L C -0.398 176.229 176.870 -0.405 0.000 1.006 500 L CA -0.773 53.852 54.840 -0.358 0.000 0.832 500 L CB 1.408 43.326 42.059 -0.236 0.000 1.421 500 L HN 0.622 nan 8.230 nan 0.000 0.410 501 Y N -0.099 120.018 120.300 -0.304 0.000 2.365 501 Y HA 0.048 4.605 4.550 0.012 0.000 0.293 501 Y C 0.063 175.533 175.900 -0.716 0.000 1.119 501 Y CA 0.440 58.192 58.100 -0.580 0.000 1.203 501 Y CB 0.149 38.107 38.460 -0.837 0.000 1.026 501 Y HN 0.279 nan 8.280 nan 0.000 0.549 502 Y N 0.264 120.617 120.300 0.088 0.000 2.705 502 Y HA 0.343 4.900 4.550 0.013 0.000 0.355 502 Y C -1.980 173.899 175.900 -0.034 0.000 1.039 502 Y CA -3.452 54.673 58.100 0.042 0.000 1.233 502 Y CB 0.727 39.241 38.460 0.091 0.000 1.103 502 Y HN -0.084 nan 8.280 nan 0.000 0.624 503 P HA -0.080 nan 4.420 nan 0.000 0.231 503 P C 0.050 177.258 177.300 -0.153 0.000 1.168 503 P CA 0.857 63.880 63.100 -0.128 0.000 0.779 503 P CB 0.858 32.430 31.700 -0.214 0.000 0.844 504 E N 0.284 120.428 120.200 -0.093 0.000 2.186 504 E HA 0.464 4.821 4.350 0.013 0.000 0.255 504 E C -0.972 175.582 176.600 -0.077 0.000 0.881 504 E CA -0.399 55.899 56.400 -0.170 0.000 0.752 504 E CB 0.543 30.147 29.700 -0.159 0.000 1.176 504 E HN -0.074 nan 8.360 nan 0.000 0.421 505 M N 3.653 123.172 119.600 -0.135 0.000 2.386 505 M HA 0.410 4.898 4.480 0.013 0.000 0.293 505 M C -1.537 174.647 176.300 -0.193 0.000 1.120 505 M CA -0.732 54.555 55.300 -0.021 0.000 0.909 505 M CB 1.828 34.507 32.600 0.131 0.000 1.661 505 M HN 0.462 nan 8.290 nan 0.000 0.452 506 Y N 1.825 122.227 120.300 0.171 0.000 2.633 506 Y HA 0.650 5.207 4.550 0.012 0.000 0.339 506 Y C -0.236 175.705 175.900 0.068 0.000 1.045 506 Y CA -1.023 57.120 58.100 0.073 0.000 1.098 506 Y CB 1.612 40.106 38.460 0.057 0.000 1.296 506 Y HN 0.399 nan 8.280 nan 0.000 0.494 507 I N 2.692 123.317 120.570 0.092 0.000 2.404 507 I HA 0.206 4.383 4.170 0.013 0.000 0.293 507 I C -0.697 175.494 176.117 0.123 0.000 0.992 507 I CA -0.857 60.448 61.300 0.009 0.000 1.149 507 I CB 1.498 39.201 38.000 -0.494 0.000 1.315 507 I HN 0.415 nan 8.210 nan 0.000 0.446 508 L N 6.735 128.065 121.223 0.178 0.000 2.407 508 L HA 0.212 4.559 4.340 0.013 0.000 0.282 508 L C 0.541 177.552 176.870 0.234 0.000 1.110 508 L CA -0.012 54.920 54.840 0.154 0.000 0.863 508 L CB -0.028 42.058 42.059 0.045 0.000 1.207 508 L HN 0.552 nan 8.230 nan 0.000 0.454 509 K N 4.622 125.198 120.400 0.293 0.000 2.451 509 K HA 0.389 4.717 4.320 0.013 0.000 0.280 509 K C 1.157 177.878 176.600 0.201 0.000 1.020 509 K CA 1.002 57.480 56.287 0.318 0.000 1.008 509 K CB 0.180 32.807 32.500 0.212 0.000 0.917 509 K HN 0.916 nan 8.250 nan 0.000 0.478 510 G N 2.475 111.402 108.800 0.211 0.000 2.241 510 G HA2 -0.227 3.741 3.960 0.013 0.000 0.244 510 G HA3 -0.227 3.741 3.960 0.013 0.000 0.244 510 G C 0.711 175.711 174.900 0.167 0.000 0.998 510 G CA -0.035 45.171 45.100 0.177 0.000 0.621 510 G HN 1.528 nan 8.290 nan 0.000 0.519 511 G N -1.011 107.882 108.800 0.155 0.000 2.692 511 G HA2 -0.091 3.876 3.960 0.013 0.000 0.248 511 G HA3 -0.091 3.876 3.960 0.013 0.000 0.248 511 G C 0.441 175.343 174.900 0.003 0.000 1.340 511 G CA 0.806 45.972 45.100 0.110 0.000 0.896 511 G HN 1.549 nan 8.290 nan 0.000 0.570 512 Y N 1.046 121.260 120.300 -0.143 0.000 2.224 512 Y HA -0.065 4.492 4.550 0.012 0.000 0.289 512 Y C 2.972 178.756 175.900 -0.193 0.000 1.146 512 Y CA 2.670 60.671 58.100 -0.165 0.000 1.182 512 Y CB -0.176 38.230 38.460 -0.090 0.000 0.983 512 Y HN 0.619 nan 8.280 nan 0.000 0.524 513 K N 0.019 120.252 120.400 -0.278 0.000 2.089 513 K HA -0.235 4.092 4.320 0.013 0.000 0.210 513 K C 1.673 178.146 176.600 -0.212 0.000 1.048 513 K CA 1.967 57.990 56.287 -0.439 0.000 0.926 513 K CB -0.037 32.344 32.500 -0.198 0.000 0.714 513 K HN 0.335 nan 8.250 nan 0.000 0.448 514 E N -0.624 119.535 120.200 -0.069 0.000 2.318 514 E HA -0.084 4.274 4.350 0.013 0.000 0.193 514 E C 1.623 178.183 176.600 -0.067 0.000 0.998 514 E CA 0.383 56.763 56.400 -0.034 0.000 0.859 514 E CB -0.117 29.606 29.700 0.039 0.000 0.812 514 E HN 0.284 nan 8.360 nan 0.000 0.492 515 F N 0.665 120.483 119.950 -0.220 0.000 2.098 515 F HA -0.141 4.393 4.527 0.012 0.000 0.294 515 F C 2.113 177.771 175.800 -0.237 0.000 1.107 515 F CA 0.816 58.693 58.000 -0.205 0.000 1.234 515 F CB -0.323 38.527 39.000 -0.249 0.000 1.002 515 F HN -0.036 nan 8.300 nan 0.000 0.472 516 F N 2.298 121.949 119.950 -0.498 0.000 2.063 516 F HA -0.149 4.385 4.527 0.013 0.000 0.298 516 F C -0.893 174.697 175.800 -0.349 0.000 1.109 516 F CA 1.625 59.316 58.000 -0.515 0.000 1.212 516 F CB -2.079 36.492 39.000 -0.715 0.000 0.973 516 F HN -0.045 nan 8.300 nan 0.000 0.480 517 P HA -0.147 nan 4.420 nan 0.000 0.222 517 P C 1.152 178.151 177.300 -0.501 0.000 1.147 517 P CA 1.694 64.484 63.100 -0.517 0.000 0.790 517 P CB -0.174 31.370 31.700 -0.260 0.000 0.780 518 Q N -1.868 117.616 119.800 -0.527 0.000 2.204 518 Q HA -0.005 4.342 4.340 0.013 0.000 0.198 518 Q C 0.467 175.905 176.000 -0.937 0.000 0.946 518 Q CA 0.873 56.280 55.803 -0.660 0.000 0.859 518 Q CB 0.148 28.532 28.738 -0.589 0.000 0.946 518 Q HN 0.473 nan 8.270 nan 0.000 0.474 519 H N -0.057 118.658 119.070 -0.592 0.000 2.511 519 H HA 0.166 4.730 4.556 0.012 0.000 0.228 519 H C -1.882 173.343 175.328 -0.173 0.000 1.424 519 H CA -1.538 54.286 56.048 -0.373 0.000 1.321 519 H CB 1.073 30.449 29.762 -0.642 0.000 1.720 519 H HN 0.136 nan 8.280 nan 0.000 0.512 520 P HA -0.147 nan 4.420 nan 0.000 0.219 520 P C 1.289 178.653 177.300 0.108 0.000 1.146 520 P CA 1.033 64.056 63.100 -0.128 0.000 0.808 520 P CB 0.587 32.046 31.700 -0.403 0.000 0.779 521 N N -1.127 117.617 118.700 0.073 0.000 2.521 521 N HA -0.024 4.724 4.740 0.013 0.000 0.188 521 N C 0.639 176.076 175.510 -0.122 0.000 1.146 521 N CA 0.314 53.345 53.050 -0.031 0.000 0.893 521 N CB -0.736 37.679 38.487 -0.120 0.000 0.975 521 N HN 0.071 nan 8.380 nan 0.000 0.451 522 F N -0.816 119.225 119.950 0.150 0.000 2.641 522 F HA 0.310 4.844 4.527 0.013 0.000 0.302 522 F C 0.284 176.242 175.800 0.264 0.000 1.098 522 F CA -0.362 57.770 58.000 0.220 0.000 1.318 522 F CB 0.167 39.358 39.000 0.319 0.000 1.035 522 F HN -0.081 nan 8.300 nan 0.000 0.551 523 C N -0.277 119.224 119.300 0.336 0.000 2.614 523 C HA 0.656 5.124 4.460 0.013 0.000 0.320 523 C C -0.235 174.787 174.990 0.054 0.000 1.200 523 C CA -1.041 58.142 59.018 0.276 0.000 1.700 523 C CB 1.754 29.771 27.740 0.463 0.000 2.275 523 C HN 0.383 nan 8.230 nan 0.000 0.492 524 E N 1.657 121.740 120.200 -0.196 0.000 2.278 524 E HA 0.456 4.813 4.350 0.013 0.000 0.272 524 E C -2.731 173.560 176.600 -0.515 0.000 0.890 524 E CA -1.320 54.912 56.400 -0.281 0.000 0.770 524 E CB 1.943 31.490 29.700 -0.254 0.000 1.212 524 E HN 0.353 nan 8.360 nan 0.000 0.415 525 P HA -0.027 nan 4.420 nan 0.000 0.271 525 P C -0.705 176.560 177.300 -0.060 0.000 1.233 525 P CA -0.038 62.987 63.100 -0.124 0.000 0.789 525 P CB 0.446 32.086 31.700 -0.100 0.000 0.951 526 Q N 1.146 120.969 119.800 0.039 0.000 3.159 526 Q HA 0.067 4.414 4.340 0.013 0.000 0.280 526 Q C -0.484 175.606 176.000 0.150 0.000 1.403 526 Q CA 0.609 56.535 55.803 0.204 0.000 0.957 526 Q CB -0.379 28.493 28.738 0.224 0.000 1.729 526 Q HN 0.339 nan 8.270 nan 0.000 0.551 527 D N -0.362 119.920 120.400 -0.197 0.000 2.677 527 D HA 0.252 4.900 4.640 0.013 0.000 0.298 527 D C -2.033 173.894 176.300 -0.622 0.000 1.250 527 D CA -0.490 53.295 54.000 -0.357 0.000 0.888 527 D CB 1.436 42.170 40.800 -0.110 0.000 1.397 527 D HN 0.097 nan 8.370 nan 0.000 0.461 528 Y N 1.276 121.283 120.300 -0.489 0.000 2.396 528 Y HA 0.497 5.055 4.550 0.012 0.000 0.332 528 Y C -1.461 174.369 175.900 -0.117 0.000 1.034 528 Y CA -0.905 57.046 58.100 -0.248 0.000 1.057 528 Y CB 1.151 39.519 38.460 -0.154 0.000 1.220 528 Y HN 0.351 nan 8.280 nan 0.000 0.440 529 R N 8.017 128.362 120.500 -0.259 0.000 2.320 529 R HA 0.533 4.880 4.340 0.013 0.000 0.319 529 R C -2.939 173.098 176.300 -0.439 0.000 0.969 529 R CA -1.978 53.881 56.100 -0.402 0.000 0.857 529 R CB 1.303 31.360 30.300 -0.406 0.000 1.160 529 R HN 0.422 nan 8.270 nan 0.000 0.491 530 P HA -0.008 nan 4.420 nan 0.000 0.272 530 P C 0.528 177.824 177.300 -0.007 0.000 1.230 530 P CA -0.191 62.746 63.100 -0.272 0.000 0.788 530 P CB 0.694 32.291 31.700 -0.173 0.000 0.949 531 M N 1.949 121.560 119.600 0.019 0.000 2.159 531 M HA -0.171 4.317 4.480 0.013 0.000 0.263 531 M C 0.686 177.172 176.300 0.309 0.000 1.063 531 M CA 1.840 57.212 55.300 0.119 0.000 1.110 531 M CB -0.240 32.377 32.600 0.030 0.000 1.374 531 M HN 0.242 nan 8.290 nan 0.000 0.411 532 N N 0.027 118.863 118.700 0.227 0.000 2.434 532 N HA -0.066 4.681 4.740 0.013 0.000 0.196 532 N C -0.070 175.554 175.510 0.190 0.000 1.183 532 N CA 0.224 53.397 53.050 0.205 0.000 0.849 532 N CB -0.661 37.924 38.487 0.163 0.000 0.992 532 N HN 0.430 nan 8.380 nan 0.000 0.460 533 H N 2.067 121.231 119.070 0.158 0.000 3.157 533 H HA -0.052 4.512 4.556 0.013 0.000 0.299 533 H C 1.015 176.460 175.328 0.195 0.000 0.961 533 H CA 0.849 56.999 56.048 0.169 0.000 1.428 533 H CB 0.680 30.568 29.762 0.211 0.000 1.459 533 H HN 0.241 nan 8.280 nan 0.000 0.566 534 E N 3.437 123.543 120.200 -0.156 0.000 2.147 534 E HA -0.198 4.159 4.350 0.013 0.000 0.199 534 E C 1.364 177.987 176.600 0.038 0.000 1.005 534 E CA 1.348 57.707 56.400 -0.069 0.000 0.810 534 E CB 0.098 29.706 29.700 -0.153 0.000 0.736 534 E HN 0.733 nan 8.360 nan 0.000 0.460 535 A N -0.784 122.166 122.820 0.216 0.000 2.278 535 A HA 0.062 4.390 4.320 0.013 0.000 0.212 535 A C 0.613 177.941 177.584 -0.426 0.000 1.213 535 A CA 0.068 52.073 52.037 -0.054 0.000 0.840 535 A CB -0.017 18.937 19.000 -0.077 0.000 0.866 535 A HN 0.157 nan 8.150 nan 0.000 0.489 536 F N -0.946 119.009 119.950 0.009 0.000 2.815 536 F HA 0.251 4.785 4.527 0.012 0.000 0.323 536 F C 1.416 177.071 175.800 -0.242 0.000 1.151 536 F CA -0.518 57.321 58.000 -0.267 0.000 1.191 536 F CB 0.346 38.961 39.000 -0.642 0.000 1.069 536 F HN 0.018 nan 8.300 nan 0.000 0.514 537 K N 0.412 120.819 120.400 0.013 0.000 2.074 537 K HA -0.194 4.134 4.320 0.013 0.000 0.209 537 K C 1.213 177.805 176.600 -0.013 0.000 1.048 537 K CA 1.949 58.249 56.287 0.022 0.000 0.926 537 K CB -0.096 32.409 32.500 0.009 0.000 0.713 537 K HN 0.165 nan 8.250 nan 0.000 0.444 538 D N 0.701 121.068 120.400 -0.056 0.000 2.097 538 D HA -0.137 4.510 4.640 0.013 0.000 0.195 538 D C 1.904 178.180 176.300 -0.040 0.000 0.989 538 D CA 1.149 55.117 54.000 -0.053 0.000 0.827 538 D CB -0.095 40.660 40.800 -0.075 0.000 0.966 538 D HN 0.124 nan 8.370 nan 0.000 0.456 539 E N 0.663 120.815 120.200 -0.081 0.000 2.077 539 E HA -0.102 4.256 4.350 0.013 0.000 0.193 539 E C 2.135 178.764 176.600 0.048 0.000 0.989 539 E CA 0.176 56.543 56.400 -0.055 0.000 0.800 539 E CB -0.381 29.187 29.700 -0.220 0.000 0.746 539 E HN 0.231 nan 8.360 nan 0.000 0.452 540 L N 0.500 121.744 121.223 0.035 0.000 2.012 540 L HA -0.277 4.071 4.340 0.013 0.000 0.210 540 L C 2.013 178.942 176.870 0.097 0.000 1.073 540 L CA 1.695 56.667 54.840 0.221 0.000 0.748 540 L CB -0.086 42.131 42.059 0.263 0.000 0.891 540 L HN 0.058 nan 8.230 nan 0.000 0.431 541 K N -1.116 119.308 120.400 0.039 0.000 2.026 541 K HA -0.145 4.183 4.320 0.013 0.000 0.208 541 K C 1.937 178.510 176.600 -0.044 0.000 1.048 541 K CA 1.947 58.223 56.287 -0.019 0.000 0.929 541 K CB -0.263 32.215 32.500 -0.036 0.000 0.713 541 K HN 0.372 nan 8.250 nan 0.000 0.439 542 T N 0.850 115.397 114.554 -0.012 0.000 2.720 542 T HA -0.162 4.196 4.350 0.013 0.000 0.268 542 T C 1.467 176.141 174.700 -0.042 0.000 1.037 542 T CA 1.242 63.331 62.100 -0.019 0.000 1.144 542 T CB -0.296 68.587 68.868 0.026 0.000 0.864 542 T HN 0.158 nan 8.240 nan 0.000 0.444 543 F N 2.066 121.945 119.950 -0.117 0.000 2.146 543 F HA -0.012 4.522 4.527 0.012 0.000 0.298 543 F C 2.457 178.124 175.800 -0.222 0.000 1.096 543 F CA 1.054 58.937 58.000 -0.195 0.000 1.275 543 F CB -0.062 38.735 39.000 -0.338 0.000 1.008 543 F HN -0.104 nan 8.300 nan 0.000 0.480 544 R N 0.245 120.648 120.500 -0.162 0.000 2.159 544 R HA -0.133 4.214 4.340 0.013 0.000 0.237 544 R C 2.039 178.287 176.300 -0.087 0.000 1.131 544 R CA 1.128 57.160 56.100 -0.112 0.000 0.982 544 R CB -0.881 29.374 30.300 -0.074 0.000 0.868 544 R HN 0.381 nan 8.270 nan 0.000 0.453 545 L N 0.572 121.705 121.223 -0.150 0.000 2.622 545 L HA -0.065 4.282 4.340 0.013 0.000 0.233 545 L C 1.616 178.492 176.870 0.011 0.000 1.156 545 L CA 0.904 55.711 54.840 -0.055 0.000 0.866 545 L CB -0.078 41.919 42.059 -0.104 0.000 0.980 545 L HN 0.103 nan 8.230 nan 0.000 0.448 546 K N -0.676 119.612 120.400 -0.187 0.000 2.367 546 K HA 0.057 4.384 4.320 0.013 0.000 0.194 546 K C 0.945 177.424 176.600 -0.203 0.000 1.027 546 K CA 0.067 56.190 56.287 -0.273 0.000 1.075 546 K CB 0.370 32.520 32.500 -0.583 0.000 0.845 546 K HN 0.279 nan 8.250 nan 0.000 0.529 547 T N -1.468 113.033 114.554 -0.088 0.000 2.868 547 T HA 0.129 4.486 4.350 0.013 0.000 0.292 547 T C 1.007 175.671 174.700 -0.059 0.000 1.028 547 T CA -0.663 61.417 62.100 -0.034 0.000 1.059 547 T CB 1.879 70.793 68.868 0.076 0.000 0.991 547 T HN 0.016 nan 8.240 nan 0.000 0.531 548 R N 0.435 120.869 120.500 -0.110 0.000 2.237 548 R HA 0.030 4.378 4.340 0.013 0.000 0.219 548 R C 0.387 176.528 176.300 -0.266 0.000 1.080 548 R CA 0.778 56.778 56.100 -0.167 0.000 0.995 548 R CB -0.266 29.946 30.300 -0.147 0.000 0.875 548 R HN 0.762 nan 8.270 nan 0.000 0.462 549 S N -2.155 113.396 115.700 -0.248 0.000 2.580 549 S HA 0.205 4.683 4.470 0.013 0.000 0.281 549 S C -0.947 173.568 174.600 -0.141 0.000 1.129 549 S CA -0.845 57.125 58.200 -0.384 0.000 0.862 549 S CB 0.208 63.264 63.200 -0.240 0.000 1.090 549 S HN 0.316 nan 8.310 nan 0.000 0.451 550 W N 2.915 124.212 121.300 -0.005 0.000 2.952 550 W HA 0.862 5.527 4.660 0.008 0.000 0.251 550 W C 0.540 177.070 176.519 0.019 0.000 1.144 550 W CA 0.270 57.622 57.345 0.011 0.000 1.551 550 W CB -0.099 29.368 29.460 0.012 0.000 0.978 550 W HN 1.060 nan 8.180 nan 0.000 0.648 551 A N 0.000 122.902 122.820 0.137 0.000 2.254 551 A HA 0.000 4.328 4.320 0.013 0.000 0.244 551 A CA 0.000 nan 52.037 nan 0.000 0.836 551 A CB 0.000 19.008 19.000 0.013 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486