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 2q70_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPXX XXSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMXXXXXVP LYDLLLEMLD AHRL 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.885 176.870 0.025 0.000 1.165 306 L CA 0.000 54.852 54.840 0.020 0.000 0.813 306 L CB 0.000 42.063 42.059 0.007 0.000 0.961 307 A N 1.452 124.298 122.820 0.044 0.000 2.076 307 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 307 A C 2.028 179.621 177.584 0.015 0.000 1.160 307 A CA 1.938 53.992 52.037 0.029 0.000 0.653 307 A CB -0.737 18.291 19.000 0.046 0.000 0.801 307 A HN 0.511 nan 8.150 nan 0.000 0.455 308 L N 0.164 121.405 121.223 0.031 0.000 2.552 308 L HA -0.045 4.295 4.340 -0.000 0.000 0.227 308 L C 2.340 179.213 176.870 0.004 0.000 1.146 308 L CA 1.063 55.912 54.840 0.014 0.000 0.858 308 L CB -0.178 41.901 42.059 0.033 0.000 0.969 308 L HN 0.574 nan 8.230 nan 0.000 0.451 309 S N -1.171 114.531 115.700 0.004 0.000 2.517 309 S HA 0.170 4.639 4.470 -0.000 0.000 0.214 309 S C 0.787 175.379 174.600 -0.014 0.000 0.991 309 S CA -0.439 57.758 58.200 -0.004 0.000 0.906 309 S CB -0.147 63.052 63.200 -0.001 0.000 0.789 309 S HN 0.179 nan 8.310 nan 0.000 0.513 310 L N 3.385 124.598 121.223 -0.017 0.000 2.506 310 L HA 0.178 4.517 4.340 -0.000 0.000 0.281 310 L C 1.215 178.059 176.870 -0.043 0.000 1.228 310 L CA -0.078 54.745 54.840 -0.028 0.000 0.850 310 L CB 0.320 42.362 42.059 -0.028 0.000 1.110 310 L HN 0.368 nan 8.230 nan 0.000 0.496 311 T N -0.503 114.017 114.554 -0.056 0.000 2.847 311 T HA 0.397 4.747 4.350 -0.000 0.000 0.279 311 T C 1.150 175.775 174.700 -0.125 0.000 0.984 311 T CA -0.247 61.799 62.100 -0.090 0.000 0.988 311 T CB 1.483 70.297 68.868 -0.091 0.000 1.040 311 T HN 0.633 nan 8.240 nan 0.000 0.528 312 A N 1.026 123.712 122.820 -0.223 0.000 1.859 312 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 312 A C 2.081 179.559 177.584 -0.177 0.000 1.198 312 A CA 1.984 53.856 52.037 -0.275 0.000 0.629 312 A CB -1.270 17.312 19.000 -0.697 0.000 0.830 312 A HN 0.960 nan 8.150 nan 0.000 0.446 313 D N -0.570 119.718 120.400 -0.187 0.000 2.158 313 D HA -0.184 4.455 4.640 -0.000 0.000 0.197 313 D C 2.168 178.448 176.300 -0.035 0.000 0.995 313 D CA 1.695 55.662 54.000 -0.055 0.000 0.846 313 D CB -0.319 40.467 40.800 -0.024 0.000 0.941 313 D HN 0.688 nan 8.370 nan 0.000 0.456 314 Q N -0.242 119.529 119.800 -0.049 0.000 2.083 314 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 314 Q C 2.162 178.143 176.000 -0.030 0.000 0.969 314 Q CA 0.772 56.556 55.803 -0.031 0.000 0.838 314 Q CB -0.119 28.599 28.738 -0.032 0.000 0.900 314 Q HN 0.159 nan 8.270 nan 0.000 0.436 315 M N 0.645 120.220 119.600 -0.042 0.000 2.073 315 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 315 M C 1.990 178.274 176.300 -0.027 0.000 1.070 315 M CA 1.595 56.872 55.300 -0.038 0.000 1.103 315 M CB -0.409 32.164 32.600 -0.045 0.000 1.321 315 M HN 0.010 nan 8.290 nan 0.000 0.405 316 V N -0.190 119.713 119.914 -0.019 0.000 2.287 316 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 316 V C 2.347 178.441 176.094 -0.000 0.000 1.053 316 V CA 2.161 64.458 62.300 -0.005 0.000 1.027 316 V CB -1.263 30.570 31.823 0.017 0.000 0.646 316 V HN 0.598 nan 8.190 nan 0.000 0.447 317 S N 0.369 116.069 115.700 0.001 0.000 2.353 317 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 317 S C 2.255 176.858 174.600 0.005 0.000 1.035 317 S CA 1.612 59.816 58.200 0.006 0.000 1.025 317 S CB -0.691 62.512 63.200 0.004 0.000 0.902 317 S HN 0.676 nan 8.310 nan 0.000 0.440 318 A N 1.575 124.392 122.820 -0.005 0.000 1.883 318 A HA -0.081 4.238 4.320 -0.000 0.000 0.217 318 A C 2.183 179.764 177.584 -0.005 0.000 1.186 318 A CA 1.427 53.458 52.037 -0.010 0.000 0.624 318 A CB -0.878 18.106 19.000 -0.026 0.000 0.822 318 A HN 0.453 nan 8.150 nan 0.000 0.444 319 L N -0.827 120.392 121.223 -0.006 0.000 2.017 319 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 319 L C 2.632 179.533 176.870 0.051 0.000 1.073 319 L CA 1.175 56.026 54.840 0.018 0.000 0.745 319 L CB -0.657 41.400 42.059 -0.003 0.000 0.894 319 L HN 0.378 nan 8.230 nan 0.000 0.432 320 L N -0.267 120.973 121.223 0.028 0.000 2.042 320 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 320 L C 2.106 179.009 176.870 0.055 0.000 1.076 320 L CA 1.443 56.306 54.840 0.037 0.000 0.749 320 L CB -0.636 41.440 42.059 0.029 0.000 0.893 320 L HN 0.260 nan 8.230 nan 0.000 0.432 321 D N -0.042 120.386 120.400 0.045 0.000 2.178 321 D HA -0.147 4.492 4.640 -0.000 0.000 0.201 321 D C 2.040 178.384 176.300 0.072 0.000 0.980 321 D CA 1.275 55.304 54.000 0.049 0.000 0.842 321 D CB -0.020 40.799 40.800 0.031 0.000 0.948 321 D HN 0.329 nan 8.370 nan 0.000 0.472 322 A N 0.334 123.210 122.820 0.094 0.000 2.208 322 A HA -0.029 4.291 4.320 -0.000 0.000 0.209 322 A C 0.771 178.536 177.584 0.300 0.000 1.161 322 A CA 0.156 52.286 52.037 0.156 0.000 0.782 322 A CB -0.020 19.026 19.000 0.076 0.000 0.816 322 A HN -0.040 nan 8.150 nan 0.000 0.477 323 E N 1.857 122.181 120.200 0.207 0.000 2.529 323 E HA 0.067 4.417 4.350 -0.000 0.000 0.259 323 E C -2.060 174.603 176.600 0.105 0.000 0.966 323 E CA -0.924 55.555 56.400 0.132 0.000 0.937 323 E CB 0.312 30.057 29.700 0.075 0.000 0.923 323 E HN 0.399 nan 8.360 nan 0.000 0.468 324 P HA 0.234 nan 4.420 nan 0.000 0.274 324 P C -2.335 174.955 177.300 -0.017 0.000 1.246 324 P CA -1.109 62.013 63.100 0.037 0.000 0.795 324 P CB -0.227 31.473 31.700 -0.001 0.000 1.006 325 P HA 0.315 nan 4.420 nan 0.000 0.274 325 P C -0.266 176.976 177.300 -0.096 0.000 1.246 325 P CA -0.203 62.841 63.100 -0.094 0.000 0.795 325 P CB 0.725 32.326 31.700 -0.166 0.000 1.006 326 I N 1.573 122.114 120.570 -0.049 0.000 2.312 326 I HA 0.189 4.358 4.170 -0.000 0.000 0.291 326 I C 0.720 176.806 176.117 -0.052 0.000 1.031 326 I CA -0.539 60.727 61.300 -0.056 0.000 1.293 326 I CB 0.311 38.279 38.000 -0.054 0.000 1.403 326 I HN 0.105 nan 8.210 nan 0.000 0.484 327 L N 6.155 127.342 121.223 -0.060 0.000 2.431 327 L HA 0.412 4.752 4.340 -0.000 0.000 0.260 327 L C -0.769 176.084 176.870 -0.029 0.000 1.098 327 L CA -0.744 54.105 54.840 0.015 0.000 0.800 327 L CB 0.663 42.733 42.059 0.019 0.000 1.210 327 L HN 0.361 nan 8.230 nan 0.000 0.465 328 Y N -0.453 119.836 120.300 -0.019 0.000 2.457 328 Y HA 0.241 4.791 4.550 -0.000 0.000 0.333 328 Y C 0.592 176.479 175.900 -0.023 0.000 1.119 328 Y CA -0.191 57.892 58.100 -0.028 0.000 1.143 328 Y CB 2.026 40.447 38.460 -0.064 0.000 1.230 328 Y HN 0.457 nan 8.280 nan 0.000 0.469 329 S N 1.758 117.518 115.700 0.100 0.000 2.576 329 S HA 0.149 4.618 4.470 -0.000 0.000 0.276 329 S C -0.536 174.053 174.600 -0.018 0.000 1.339 329 S CA -0.548 57.706 58.200 0.091 0.000 1.039 329 S CB 0.203 63.520 63.200 0.195 0.000 0.902 329 S HN 0.527 nan 8.310 nan 0.000 0.516 330 E N 3.372 123.589 120.200 0.029 0.000 2.129 330 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 330 E C -1.251 175.384 176.600 0.059 0.000 0.900 330 E CA -0.283 56.092 56.400 -0.042 0.000 0.755 330 E CB 1.252 30.957 29.700 0.009 0.000 1.117 330 E HN 0.653 nan 8.360 nan 0.000 0.410 331 Y N -0.696 119.625 120.300 0.034 0.000 2.702 331 Y HA 0.346 4.895 4.550 -0.001 0.000 0.336 331 Y C -1.185 174.726 175.900 0.019 0.000 1.203 331 Y CA -1.631 56.482 58.100 0.022 0.000 1.072 331 Y CB 0.660 39.132 38.460 0.020 0.000 1.327 331 Y HN 0.114 nan 8.280 nan 0.000 0.456 332 D N 3.858 124.442 120.400 0.307 0.000 2.456 332 D HA 0.412 5.051 4.640 -0.000 0.000 0.219 332 D C -2.027 174.432 176.300 0.265 0.000 1.126 332 D CA -1.438 52.678 54.000 0.193 0.000 0.890 332 D CB 0.556 41.419 40.800 0.104 0.000 1.025 332 D HN 0.597 nan 8.370 nan 0.000 0.511 339 E N 0.041 120.249 120.200 0.012 0.000 2.571 339 E HA 0.831 5.180 4.350 -0.000 0.000 0.222 339 E C 0.438 177.045 176.600 0.012 0.000 0.904 339 E CA 1.082 57.492 56.400 0.016 0.000 1.157 339 E CB 0.579 30.296 29.700 0.028 0.000 1.158 339 E HN 2.018 nan 8.360 nan 0.000 0.540 340 A N -0.070 122.754 122.820 0.007 0.000 2.610 340 A HA 0.714 5.033 4.320 -0.000 0.000 0.291 340 A C 0.165 177.740 177.584 -0.016 0.000 1.086 340 A CA 0.063 52.100 52.037 -0.000 0.000 0.677 340 A CB 1.049 20.056 19.000 0.012 0.000 1.278 340 A HN 0.788 nan 8.150 nan 0.000 0.414 341 S N 0.038 115.725 115.700 -0.021 0.000 2.694 341 S HA 0.458 4.927 4.470 -0.000 0.000 0.278 341 S C 1.256 175.832 174.600 -0.041 0.000 1.152 341 S CA 0.388 58.569 58.200 -0.032 0.000 1.010 341 S CB 0.437 63.621 63.200 -0.027 0.000 1.104 341 S HN 1.206 nan 8.310 nan 0.000 0.547 342 M N 0.290 119.860 119.600 -0.049 0.000 2.080 342 M HA 0.003 4.483 4.480 -0.000 0.000 0.260 342 M C 2.052 178.313 176.300 -0.065 0.000 1.068 342 M CA 2.027 57.289 55.300 -0.063 0.000 1.109 342 M CB -1.166 31.398 32.600 -0.059 0.000 1.342 342 M HN 0.828 nan 8.290 nan 0.000 0.405 343 M N -0.068 119.502 119.600 -0.049 0.000 2.213 343 M HA 0.024 4.503 4.480 -0.000 0.000 0.263 343 M C 1.872 178.145 176.300 -0.045 0.000 1.062 343 M CA 1.993 57.262 55.300 -0.051 0.000 1.105 343 M CB -1.243 31.330 32.600 -0.045 0.000 1.385 343 M HN 0.350 nan 8.290 nan 0.000 0.417 344 G N -0.045 108.735 108.800 -0.032 0.000 2.402 344 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.216 344 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.216 344 G C 1.487 176.384 174.900 -0.005 0.000 1.162 344 G CA 0.898 45.987 45.100 -0.017 0.000 0.777 344 G HN 0.499 nan 8.290 nan 0.000 0.539 345 L N -0.040 121.180 121.223 -0.005 0.000 2.079 345 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 345 L C 2.917 179.785 176.870 -0.004 0.000 1.081 345 L CA 0.660 55.514 54.840 0.023 0.000 0.752 345 L CB -0.457 41.623 42.059 0.035 0.000 0.896 345 L HN 0.210 nan 8.230 nan 0.000 0.433 346 L N -0.544 120.641 121.223 -0.062 0.000 2.027 346 L HA -0.166 4.173 4.340 -0.000 0.000 0.206 346 L C 2.884 179.751 176.870 -0.005 0.000 1.074 346 L CA 1.889 56.674 54.840 -0.092 0.000 0.745 346 L CB -1.022 40.924 42.059 -0.188 0.000 0.898 346 L HN 0.434 nan 8.230 nan 0.000 0.433 347 T N -3.173 111.382 114.554 0.001 0.000 2.821 347 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 347 T C 1.777 176.492 174.700 0.025 0.000 1.046 347 T CA 1.305 63.421 62.100 0.026 0.000 1.139 347 T CB -0.562 68.310 68.868 0.006 0.000 0.871 347 T HN 0.291 nan 8.240 nan 0.000 0.454 348 N N 1.228 119.940 118.700 0.020 0.000 2.069 348 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 348 N C 2.022 177.558 175.510 0.043 0.000 1.031 348 N CA 1.618 54.684 53.050 0.026 0.000 0.852 348 N CB -0.395 38.112 38.487 0.032 0.000 1.018 348 N HN 0.381 nan 8.380 nan 0.000 0.423 349 L N 1.517 122.773 121.223 0.055 0.000 2.012 349 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 349 L C 2.462 179.384 176.870 0.087 0.000 1.073 349 L CA 2.202 57.086 54.840 0.074 0.000 0.748 349 L CB -1.134 40.973 42.059 0.080 0.000 0.891 349 L HN 0.222 nan 8.230 nan 0.000 0.431 350 A N -0.802 122.077 122.820 0.098 0.000 1.908 350 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 350 A C 2.000 179.628 177.584 0.074 0.000 1.181 350 A CA 1.915 54.030 52.037 0.130 0.000 0.627 350 A CB -0.933 18.184 19.000 0.196 0.000 0.818 350 A HN 0.574 nan 8.150 nan 0.000 0.445 351 D N -0.512 119.904 120.400 0.026 0.000 2.104 351 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 351 D C 2.186 178.490 176.300 0.006 0.000 0.994 351 D CA 1.291 55.277 54.000 -0.024 0.000 0.830 351 D CB -0.335 40.447 40.800 -0.030 0.000 0.959 351 D HN 0.453 nan 8.370 nan 0.000 0.452 352 R N 0.477 121.006 120.500 0.048 0.000 2.075 352 R HA -0.048 4.291 4.340 -0.000 0.000 0.232 352 R C 2.218 178.614 176.300 0.160 0.000 1.126 352 R CA 0.840 56.993 56.100 0.088 0.000 0.963 352 R CB -0.077 30.287 30.300 0.107 0.000 0.858 352 R HN 0.311 nan 8.270 nan 0.000 0.435 353 E N 0.550 120.838 120.200 0.146 0.000 2.153 353 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 353 E C 1.850 178.541 176.600 0.151 0.000 0.988 353 E CA 0.704 57.206 56.400 0.170 0.000 0.811 353 E CB -0.057 29.715 29.700 0.120 0.000 0.746 353 E HN 0.091 nan 8.360 nan 0.000 0.466 354 L N 0.715 121.988 121.223 0.083 0.000 2.012 354 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 354 L C 2.219 179.101 176.870 0.020 0.000 1.073 354 L CA 1.486 56.345 54.840 0.031 0.000 0.748 354 L CB -0.526 41.485 42.059 -0.080 0.000 0.891 354 L HN -0.039 nan 8.230 nan 0.000 0.431 355 V N -0.354 119.548 119.914 -0.020 0.000 2.252 355 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 355 V C 2.568 178.598 176.094 -0.107 0.000 1.056 355 V CA 2.229 64.467 62.300 -0.104 0.000 1.022 355 V CB -1.119 30.584 31.823 -0.200 0.000 0.641 355 V HN 0.567 nan 8.190 nan 0.000 0.445 356 H N -1.099 117.996 119.070 0.042 0.000 2.423 356 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 356 H C 2.238 177.629 175.328 0.106 0.000 1.075 356 H CA 1.866 57.952 56.048 0.064 0.000 1.342 356 H CB -0.142 29.652 29.762 0.055 0.000 1.395 356 H HN 0.420 nan 8.280 nan 0.000 0.530 357 M N 0.670 120.394 119.600 0.208 0.000 2.108 357 M HA -0.146 4.333 4.480 -0.000 0.000 0.261 357 M C 2.001 178.464 176.300 0.271 0.000 1.066 357 M CA 1.443 56.883 55.300 0.233 0.000 1.107 357 M CB -0.127 32.577 32.600 0.172 0.000 1.356 357 M HN 0.105 nan 8.290 nan 0.000 0.406 358 I N 0.762 121.416 120.570 0.140 0.000 2.208 358 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 358 I C 1.936 178.091 176.117 0.064 0.000 1.097 358 I CA 1.139 62.487 61.300 0.081 0.000 1.363 358 I CB -0.786 37.234 38.000 0.034 0.000 1.051 358 I HN 0.412 nan 8.210 nan 0.000 0.413 359 N N 0.089 118.841 118.700 0.087 0.000 2.120 359 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 359 N C 1.474 177.036 175.510 0.086 0.000 1.024 359 N CA 1.314 54.409 53.050 0.076 0.000 0.852 359 N CB -0.498 38.047 38.487 0.097 0.000 1.003 359 N HN 0.516 nan 8.380 nan 0.000 0.424 360 W N 2.173 123.457 121.300 -0.026 0.000 2.335 360 W HA -0.105 4.554 4.660 -0.000 0.000 0.311 360 W C 2.294 178.728 176.519 -0.141 0.000 1.213 360 W CA 2.300 59.608 57.345 -0.062 0.000 1.274 360 W CB -0.548 28.878 29.460 -0.056 0.000 1.148 360 W HN 0.063 nan 8.180 nan 0.000 0.498 361 A N 0.882 123.416 122.820 -0.476 0.000 1.883 361 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 361 A C 1.952 179.059 177.584 -0.796 0.000 1.186 361 A CA 2.263 53.632 52.037 -1.114 0.000 0.624 361 A CB -0.875 17.562 19.000 -0.937 0.000 0.822 361 A HN 0.423 nan 8.150 nan 0.000 0.444 362 K N -0.722 119.519 120.400 -0.265 0.000 2.211 362 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 362 K C 1.890 178.436 176.600 -0.090 0.000 1.047 362 K CA 1.183 57.471 56.287 0.001 0.000 0.935 362 K CB -0.111 32.411 32.500 0.037 0.000 0.728 362 K HN 0.339 nan 8.250 nan 0.000 0.452 363 R N 0.601 120.969 120.500 -0.220 0.000 2.297 363 R HA 0.078 4.418 4.340 -0.000 0.000 0.197 363 R C 0.103 176.246 176.300 -0.262 0.000 0.943 363 R CA 0.170 56.160 56.100 -0.184 0.000 1.038 363 R CB 0.140 30.360 30.300 -0.133 0.000 0.957 363 R HN -0.031 nan 8.270 nan 0.000 0.484 364 V N 4.306 123.953 119.914 -0.445 0.000 2.479 364 V HA 0.087 4.207 4.120 -0.000 0.000 0.281 364 V C -2.066 173.933 176.094 -0.158 0.000 1.031 364 V CA -1.501 60.556 62.300 -0.404 0.000 1.038 364 V CB 0.860 32.293 31.823 -0.651 0.000 0.981 364 V HN -0.017 nan 8.190 nan 0.000 0.478 365 P HA 0.157 nan 4.420 nan 0.000 0.258 365 P C 0.963 178.272 177.300 0.015 0.000 1.187 365 P CA 1.535 64.616 63.100 -0.033 0.000 0.767 365 P CB 0.264 31.941 31.700 -0.039 0.000 0.770 366 G N 2.814 111.665 108.800 0.085 0.000 2.232 366 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.226 366 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.226 366 G C 0.794 175.844 174.900 0.251 0.000 0.996 366 G CA 0.044 45.274 45.100 0.216 0.000 0.626 366 G HN 0.467 nan 8.290 nan 0.000 0.509 367 F N 2.307 122.251 119.950 -0.010 0.000 2.113 367 F HA 0.028 4.555 4.527 -0.000 0.000 0.297 367 F C 2.707 178.494 175.800 -0.021 0.000 1.103 367 F CA 2.819 60.799 58.000 -0.033 0.000 1.248 367 F CB -0.214 38.705 39.000 -0.135 0.000 0.999 367 F HN 0.435 nan 8.300 nan 0.000 0.475 368 V N -2.533 117.415 119.914 0.056 0.000 3.305 368 V HA -0.130 3.990 4.120 -0.000 0.000 0.269 368 V C 1.366 177.397 176.094 -0.105 0.000 1.157 368 V CA 1.769 64.040 62.300 -0.048 0.000 1.157 368 V CB -0.923 30.909 31.823 0.015 0.000 0.772 368 V HN 0.246 nan 8.190 nan 0.000 0.498 369 D N 0.734 121.074 120.400 -0.099 0.000 2.347 369 D HA 0.176 4.816 4.640 -0.000 0.000 0.215 369 D C 0.923 177.090 176.300 -0.222 0.000 0.976 369 D CA 0.434 54.333 54.000 -0.168 0.000 0.884 369 D CB 0.240 40.895 40.800 -0.242 0.000 0.915 369 D HN 0.454 nan 8.370 nan 0.000 0.526 370 L N 0.971 122.061 121.223 -0.222 0.000 2.456 370 L HA 0.144 4.483 4.340 -0.000 0.000 0.257 370 L C 1.360 178.106 176.870 -0.208 0.000 1.162 370 L CA -0.591 54.114 54.840 -0.224 0.000 0.808 370 L CB 0.684 42.591 42.059 -0.253 0.000 1.136 370 L HN -0.068 nan 8.230 nan 0.000 0.466 371 T N -1.666 112.788 114.554 -0.165 0.000 2.802 371 T HA 0.058 4.408 4.350 -0.000 0.000 0.305 371 T C 1.179 175.824 174.700 -0.091 0.000 1.053 371 T CA -0.395 61.640 62.100 -0.109 0.000 1.058 371 T CB 0.695 69.517 68.868 -0.077 0.000 0.988 371 T HN 0.564 nan 8.240 nan 0.000 0.539 372 L N 0.521 121.717 121.223 -0.046 0.000 2.046 372 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 372 L C 2.900 179.772 176.870 0.003 0.000 1.077 372 L CA 1.904 56.721 54.840 -0.039 0.000 0.747 372 L CB -0.655 41.397 42.059 -0.012 0.000 0.896 372 L HN 0.923 nan 8.230 nan 0.000 0.432 373 H N 0.110 119.172 119.070 -0.013 0.000 2.319 373 H HA -0.218 4.337 4.556 -0.000 0.000 0.299 373 H C 1.594 176.996 175.328 0.124 0.000 1.092 373 H CA 2.222 58.319 56.048 0.082 0.000 1.302 373 H CB -0.008 29.803 29.762 0.082 0.000 1.373 373 H HN 0.386 nan 8.280 nan 0.000 0.497 374 D N 0.477 120.998 120.400 0.201 0.000 2.178 374 D HA -0.101 4.538 4.640 -0.000 0.000 0.202 374 D C 2.477 178.881 176.300 0.174 0.000 0.974 374 D CA 0.660 54.803 54.000 0.238 0.000 0.841 374 D CB -0.223 40.541 40.800 -0.060 0.000 0.953 374 D HN 0.549 nan 8.370 nan 0.000 0.478 375 Q N 0.147 119.897 119.800 -0.083 0.000 2.050 375 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 375 Q C 2.343 178.388 176.000 0.075 0.000 0.980 375 Q CA 0.896 56.558 55.803 -0.234 0.000 0.840 375 Q CB 0.061 28.531 28.738 -0.447 0.000 0.898 375 Q HN 0.143 nan 8.270 nan 0.000 0.424 376 V N 0.554 120.447 119.914 -0.035 0.000 2.343 376 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 376 V C 2.299 178.374 176.094 -0.031 0.000 1.051 376 V CA 1.970 64.187 62.300 -0.138 0.000 1.036 376 V CB -0.799 30.702 31.823 -0.536 0.000 0.654 376 V HN 0.528 nan 8.190 nan 0.000 0.451 377 H N 0.030 119.089 119.070 -0.018 0.000 2.353 377 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 377 H C 2.240 177.619 175.328 0.086 0.000 1.090 377 H CA 1.922 58.021 56.048 0.085 0.000 1.327 377 H CB 0.019 29.874 29.762 0.155 0.000 1.383 377 H HN 0.346 nan 8.280 nan 0.000 0.508 378 L N 0.268 121.595 121.223 0.173 0.000 2.017 378 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 378 L C 2.973 179.915 176.870 0.119 0.000 1.073 378 L CA 0.886 55.806 54.840 0.132 0.000 0.745 378 L CB -0.433 41.819 42.059 0.322 0.000 0.894 378 L HN 0.237 nan 8.230 nan 0.000 0.432 379 L N -0.336 121.001 121.223 0.191 0.000 2.056 379 L HA -0.211 4.128 4.340 -0.000 0.000 0.207 379 L C 2.640 179.641 176.870 0.219 0.000 1.078 379 L CA 1.273 56.229 54.840 0.193 0.000 0.749 379 L CB -0.435 41.733 42.059 0.183 0.000 0.901 379 L HN 0.342 nan 8.230 nan 0.000 0.433 380 E N -0.492 119.788 120.200 0.134 0.000 2.153 380 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 380 E C 2.242 178.988 176.600 0.243 0.000 0.988 380 E CA 1.404 57.930 56.400 0.210 0.000 0.811 380 E CB 0.051 29.819 29.700 0.114 0.000 0.746 380 E HN 0.322 nan 8.360 nan 0.000 0.466 381 S N -0.977 114.736 115.700 0.023 0.000 2.425 381 S HA 0.089 4.558 4.470 -0.000 0.000 0.225 381 S C 1.682 176.265 174.600 -0.029 0.000 1.024 381 S CA 0.781 58.951 58.200 -0.050 0.000 0.951 381 S CB 0.127 63.205 63.200 -0.203 0.000 0.796 381 S HN 0.386 nan 8.310 nan 0.000 0.498 382 A N 0.965 123.806 122.820 0.035 0.000 2.343 382 A HA 0.270 4.589 4.320 -0.000 0.000 0.223 382 A C 1.747 179.331 177.584 -0.001 0.000 1.214 382 A CA 0.134 52.171 52.037 0.000 0.000 0.900 382 A CB -0.675 18.355 19.000 0.051 0.000 0.942 382 A HN 0.867 nan 8.150 nan 0.000 0.507 383 W N -0.434 120.874 121.300 0.012 0.000 2.338 383 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 383 W C 1.123 177.645 176.519 0.005 0.000 1.212 383 W CA 1.317 58.670 57.345 0.014 0.000 1.264 383 W CB -1.019 28.452 29.460 0.018 0.000 1.142 383 W HN 0.298 nan 8.180 nan 0.000 0.512 384 L N 1.889 122.503 121.223 -1.015 0.000 2.156 384 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 384 L C 2.448 179.096 176.870 -0.370 0.000 1.095 384 L CA 1.881 56.184 54.840 -0.894 0.000 0.770 384 L CB -0.862 40.444 42.059 -1.257 0.000 0.914 384 L HN -0.032 nan 8.230 nan 0.000 0.439 385 E N -0.414 119.612 120.200 -0.290 0.000 2.106 385 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 385 E C 2.224 178.774 176.600 -0.085 0.000 0.984 385 E CA 1.555 57.865 56.400 -0.149 0.000 0.806 385 E CB -0.156 29.482 29.700 -0.104 0.000 0.750 385 E HN 0.540 nan 8.360 nan 0.000 0.458 386 I N 0.965 121.490 120.570 -0.076 0.000 2.252 386 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 386 I C 2.280 178.353 176.117 -0.073 0.000 1.102 386 I CA 0.904 62.146 61.300 -0.096 0.000 1.385 386 I CB -0.145 37.789 38.000 -0.109 0.000 1.064 386 I HN 0.098 nan 8.210 nan 0.000 0.414 387 L N -0.344 120.869 121.223 -0.016 0.000 2.046 387 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 387 L C 2.628 179.502 176.870 0.007 0.000 1.077 387 L CA 1.555 56.410 54.840 0.025 0.000 0.747 387 L CB -0.454 41.667 42.059 0.104 0.000 0.896 387 L HN 0.301 nan 8.230 nan 0.000 0.432 388 M N -0.809 118.774 119.600 -0.028 0.000 2.132 388 M HA -0.213 4.266 4.480 -0.000 0.000 0.263 388 M C 2.365 178.672 176.300 0.012 0.000 1.065 388 M CA 1.701 56.977 55.300 -0.040 0.000 1.122 388 M CB -0.221 32.328 32.600 -0.085 0.000 1.365 388 M HN 0.224 nan 8.290 nan 0.000 0.411 389 I N 0.133 120.747 120.570 0.073 0.000 2.493 389 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 389 I C 2.143 178.475 176.117 0.358 0.000 1.160 389 I CA 1.214 62.658 61.300 0.241 0.000 1.445 389 I CB -0.262 37.896 38.000 0.265 0.000 1.086 389 I HN 0.261 nan 8.210 nan 0.000 0.433 390 G N 0.977 109.914 108.800 0.229 0.000 2.404 390 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.215 390 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.215 390 G C 1.541 176.510 174.900 0.116 0.000 1.174 390 G CA 0.801 46.038 45.100 0.228 0.000 0.780 390 G HN 0.389 nan 8.290 nan 0.000 0.537 391 L N 0.899 122.130 121.223 0.013 0.000 2.042 391 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 391 L C 2.848 179.642 176.870 -0.126 0.000 1.076 391 L CA 1.479 56.245 54.840 -0.125 0.000 0.749 391 L CB -0.487 41.422 42.059 -0.251 0.000 0.893 391 L HN 0.080 nan 8.230 nan 0.000 0.432 392 V N -0.891 119.002 119.914 -0.034 0.000 2.358 392 V HA -0.297 3.822 4.120 -0.000 0.000 0.246 392 V C 2.177 178.335 176.094 0.107 0.000 1.047 392 V CA 2.054 64.346 62.300 -0.014 0.000 1.035 392 V CB -0.922 30.887 31.823 -0.023 0.000 0.658 392 V HN 0.755 nan 8.190 nan 0.000 0.452 393 W N 2.555 123.835 121.300 -0.032 0.000 2.355 393 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 393 W C 2.492 178.876 176.519 -0.225 0.000 1.206 393 W CA 2.101 59.299 57.345 -0.246 0.000 1.284 393 W CB -0.116 28.808 29.460 -0.893 0.000 1.145 393 W HN 0.293 nan 8.180 nan 0.000 0.502 394 R N -0.056 120.325 120.500 -0.197 0.000 2.299 394 R HA 0.079 4.418 4.340 -0.000 0.000 0.197 394 R C 1.739 177.939 176.300 -0.166 0.000 0.971 394 R CA 1.156 57.105 56.100 -0.252 0.000 1.030 394 R CB -0.631 29.609 30.300 -0.099 0.000 0.932 394 R HN -0.096 nan 8.270 nan 0.000 0.477 395 S N 0.851 116.456 115.700 -0.158 0.000 2.575 395 S HA 0.164 4.633 4.470 -0.000 0.000 0.215 395 S C 1.614 176.157 174.600 -0.096 0.000 0.966 395 S CA 0.064 58.210 58.200 -0.090 0.000 0.911 395 S CB 0.039 63.135 63.200 -0.174 0.000 0.780 395 S HN 0.240 nan 8.310 nan 0.000 0.514 396 M N 1.193 120.668 119.600 -0.209 0.000 2.108 396 M HA -0.128 4.351 4.480 -0.000 0.000 0.261 396 M C 1.094 177.245 176.300 -0.248 0.000 1.066 396 M CA 1.502 56.666 55.300 -0.226 0.000 1.107 396 M CB -0.320 32.065 32.600 -0.360 0.000 1.356 396 M HN 0.261 nan 8.290 nan 0.000 0.406 397 E N -0.684 119.299 120.200 -0.362 0.000 2.368 397 E HA 0.014 4.364 4.350 -0.000 0.000 0.188 397 E C -0.426 175.722 176.600 -0.754 0.000 1.061 397 E CA 0.070 56.171 56.400 -0.498 0.000 0.933 397 E CB 0.084 29.458 29.700 -0.544 0.000 1.091 397 E HN 0.489 nan 8.360 nan 0.000 0.458 398 H N -0.035 118.967 119.070 -0.114 0.000 2.511 398 H HA 0.212 4.768 4.556 -0.000 0.000 0.228 398 H C -2.592 172.700 175.328 -0.060 0.000 1.424 398 H CA -2.187 53.813 56.048 -0.079 0.000 1.321 398 H CB 0.317 30.029 29.762 -0.083 0.000 1.720 398 H HN 0.043 nan 8.280 nan 0.000 0.512 399 P HA -0.032 nan 4.420 nan 0.000 0.261 399 P C 1.248 178.571 177.300 0.039 0.000 1.173 399 P CA 1.664 64.766 63.100 0.003 0.000 0.760 399 P CB 0.550 32.239 31.700 -0.017 0.000 0.783 400 G N 1.904 110.732 108.800 0.047 0.000 2.205 400 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.261 400 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.261 400 G C -0.011 174.969 174.900 0.134 0.000 0.980 400 G CA 0.110 45.258 45.100 0.080 0.000 0.632 400 G HN 0.569 nan 8.290 nan 0.000 0.533 401 K N -0.624 119.842 120.400 0.109 0.000 2.477 401 K HA 0.744 5.064 4.320 -0.000 0.000 0.255 401 K C -0.733 175.860 176.600 -0.011 0.000 0.952 401 K CA -0.923 55.436 56.287 0.120 0.000 0.826 401 K CB 2.179 34.735 32.500 0.092 0.000 1.331 401 K HN 0.071 nan 8.250 nan 0.000 0.437 402 L N 2.884 124.055 121.223 -0.087 0.000 2.319 402 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 402 L C -0.676 175.984 176.870 -0.351 0.000 1.005 402 L CA -0.956 53.643 54.840 -0.402 0.000 0.828 402 L CB 1.256 42.784 42.059 -0.884 0.000 1.227 402 L HN 0.367 nan 8.230 nan 0.000 0.415 403 L N 3.657 124.673 121.223 -0.346 0.000 2.399 403 L HA 0.216 4.556 4.340 -0.000 0.000 0.257 403 L C 0.584 177.312 176.870 -0.237 0.000 1.236 403 L CA 0.506 55.194 54.840 -0.254 0.000 1.144 403 L CB -0.388 41.516 42.059 -0.259 0.000 1.379 403 L HN 0.398 nan 8.230 nan 0.000 0.414 404 F N 2.128 122.019 119.950 -0.098 0.000 2.171 404 F HA 0.076 4.603 4.527 -0.000 0.000 0.300 404 F C 1.468 177.216 175.800 -0.085 0.000 1.090 404 F CA 1.046 59.003 58.000 -0.071 0.000 1.293 404 F CB -0.214 38.766 39.000 -0.033 0.000 1.013 404 F HN 0.540 nan 8.300 nan 0.000 0.486 405 A N -1.834 121.023 122.820 0.061 0.000 2.612 405 A HA 0.508 4.828 4.320 -0.000 0.000 0.293 405 A C -2.120 175.341 177.584 -0.204 0.000 1.075 405 A CA -1.094 50.873 52.037 -0.116 0.000 0.680 405 A CB 0.407 19.355 19.000 -0.085 0.000 1.279 405 A HN -0.174 nan 8.150 nan 0.000 0.411 406 P HA -0.140 nan 4.420 nan 0.000 0.218 406 P C 0.682 177.907 177.300 -0.126 0.000 1.146 406 P CA 1.815 64.719 63.100 -0.327 0.000 0.813 406 P CB 0.098 31.486 31.700 -0.521 0.000 0.778 407 N N -1.199 117.456 118.700 -0.075 0.000 2.238 407 N HA 0.081 4.821 4.740 -0.000 0.000 0.222 407 N C -0.045 175.570 175.510 0.175 0.000 1.133 407 N CA 0.004 53.125 53.050 0.118 0.000 0.854 407 N CB 0.013 38.618 38.487 0.198 0.000 1.041 407 N HN 0.083 nan 8.380 nan 0.000 0.510 408 L N 1.075 122.362 121.223 0.106 0.000 2.574 408 L HA 0.431 4.771 4.340 -0.000 0.000 0.258 408 L C -1.398 175.567 176.870 0.159 0.000 1.520 408 L CA -0.673 54.263 54.840 0.160 0.000 0.775 408 L CB 0.789 42.956 42.059 0.179 0.000 1.028 408 L HN 0.053 nan 8.230 nan 0.000 0.516 409 L N 2.228 123.502 121.223 0.086 0.000 2.268 409 L HA 0.554 4.894 4.340 -0.000 0.000 0.289 409 L C -1.080 175.865 176.870 0.125 0.000 1.064 409 L CA 0.194 55.061 54.840 0.045 0.000 0.824 409 L CB 0.529 42.538 42.059 -0.084 0.000 1.202 409 L HN 0.279 nan 8.230 nan 0.000 0.433 410 L N 3.903 125.276 121.223 0.250 0.000 2.334 410 L HA 0.599 4.938 4.340 -0.000 0.000 0.273 410 L C -0.515 176.601 176.870 0.411 0.000 1.013 410 L CA -1.025 54.015 54.840 0.332 0.000 0.816 410 L CB 1.844 44.207 42.059 0.506 0.000 1.278 410 L HN 0.608 nan 8.230 nan 0.000 0.431 411 D N -0.324 120.234 120.400 0.263 0.000 2.442 411 D HA 0.274 4.914 4.640 -0.000 0.000 0.254 411 D C 0.836 177.069 176.300 -0.111 0.000 1.069 411 D CA -0.875 53.247 54.000 0.203 0.000 1.017 411 D CB 1.061 41.908 40.800 0.078 0.000 1.172 411 D HN 0.390 nan 8.370 nan 0.000 0.561 412 R N 0.026 120.424 120.500 -0.169 0.000 2.096 412 R HA -0.265 4.075 4.340 -0.000 0.000 0.240 412 R C 1.807 177.795 176.300 -0.519 0.000 1.139 412 R CA 1.888 57.662 56.100 -0.543 0.000 0.952 412 R CB -0.464 29.741 30.300 -0.159 0.000 0.854 412 R HN 0.658 nan 8.270 nan 0.000 0.436 413 N N 0.617 119.163 118.700 -0.257 0.000 2.149 413 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 413 N C 1.297 176.686 175.510 -0.203 0.000 1.019 413 N CA 1.837 54.776 53.050 -0.185 0.000 0.857 413 N CB -0.082 38.344 38.487 -0.102 0.000 0.997 413 N HN 0.513 nan 8.380 nan 0.000 0.426 414 Q N -0.767 118.905 119.800 -0.214 0.000 2.297 414 Q HA 0.047 4.386 4.340 -0.000 0.000 0.204 414 Q C 1.870 177.762 176.000 -0.181 0.000 0.962 414 Q CA 0.985 56.703 55.803 -0.142 0.000 0.879 414 Q CB -0.086 28.624 28.738 -0.045 0.000 0.947 414 Q HN 0.460 nan 8.270 nan 0.000 0.462 415 G N 0.824 109.361 108.800 -0.439 0.000 2.650 415 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 415 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 415 G C 1.196 175.987 174.900 -0.181 0.000 1.136 415 G CA 0.065 44.960 45.100 -0.342 0.000 0.789 415 G HN 0.162 nan 8.290 nan 0.000 0.536 416 K N 0.689 120.973 120.400 -0.193 0.000 2.116 416 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 416 K C 2.727 179.289 176.600 -0.063 0.000 1.052 416 K CA 0.860 57.081 56.287 -0.111 0.000 0.952 416 K CB -0.029 32.405 32.500 -0.110 0.000 0.729 416 K HN 0.166 nan 8.250 nan 0.000 0.446 417 S N 1.146 116.806 115.700 -0.065 0.000 2.392 417 S HA -0.100 4.370 4.470 -0.000 0.000 0.232 417 S C 0.946 175.536 174.600 -0.017 0.000 1.041 417 S CA 0.805 58.981 58.200 -0.040 0.000 1.026 417 S CB -0.147 63.026 63.200 -0.044 0.000 0.845 417 S HN 0.017 nan 8.310 nan 0.000 0.465 418 V N 4.049 123.960 119.914 -0.004 0.000 2.372 418 V HA 0.111 4.230 4.120 -0.000 0.000 0.261 418 V C 0.272 176.405 176.094 0.064 0.000 1.055 418 V CA -0.698 61.626 62.300 0.039 0.000 0.930 418 V CB 0.262 32.126 31.823 0.069 0.000 1.031 418 V HN 0.335 nan 8.190 nan 0.000 0.479 419 E N 4.103 124.346 120.200 0.072 0.000 3.025 419 E HA -0.072 4.277 4.350 -0.000 0.000 0.248 419 E C 1.341 178.009 176.600 0.112 0.000 0.938 419 E CA 0.995 57.443 56.400 0.080 0.000 0.958 419 E CB -0.113 29.640 29.700 0.087 0.000 0.898 419 E HN 1.147 nan 8.360 nan 0.000 0.537 420 G N 3.663 112.467 108.800 0.006 0.000 2.249 420 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 420 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 420 G C 0.553 175.249 174.900 -0.340 0.000 1.036 420 G CA 0.920 45.958 45.100 -0.104 0.000 0.824 420 G HN 0.682 nan 8.290 nan 0.000 0.504 421 M N -1.853 117.634 119.600 -0.187 0.000 2.367 421 M HA 0.462 4.942 4.480 -0.000 0.000 0.256 421 M C 1.866 178.171 176.300 0.009 0.000 1.091 421 M CA 0.771 55.973 55.300 -0.164 0.000 1.049 421 M CB 0.390 33.045 32.600 0.091 0.000 1.406 421 M HN 0.196 nan 8.290 nan 0.000 0.498 422 V N 2.080 121.987 119.914 -0.012 0.000 2.490 422 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 422 V C 1.773 177.908 176.094 0.068 0.000 1.061 422 V CA 2.551 64.861 62.300 0.016 0.000 1.064 422 V CB -0.363 31.428 31.823 -0.054 0.000 0.670 422 V HN 0.619 nan 8.190 nan 0.000 0.461 423 E N 0.394 120.603 120.200 0.016 0.000 2.038 423 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 423 E C 2.092 178.725 176.600 0.055 0.000 1.000 423 E CA 1.882 58.298 56.400 0.027 0.000 0.803 423 E CB -0.406 29.289 29.700 -0.010 0.000 0.750 423 E HN 0.521 nan 8.360 nan 0.000 0.448 424 I N 0.215 120.803 120.570 0.029 0.000 2.226 424 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 424 I C 2.185 178.356 176.117 0.089 0.000 1.100 424 I CA 1.139 62.452 61.300 0.022 0.000 1.374 424 I CB -0.988 37.011 38.000 -0.001 0.000 1.057 424 I HN 0.066 nan 8.210 nan 0.000 0.413 425 F N 2.415 122.375 119.950 0.016 0.000 2.065 425 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 425 F C 2.386 178.197 175.800 0.019 0.000 1.112 425 F CA 2.044 60.071 58.000 0.045 0.000 1.212 425 F CB -0.282 38.752 39.000 0.057 0.000 0.975 425 F HN 0.149 nan 8.300 nan 0.000 0.476 426 D N -0.286 120.285 120.400 0.286 0.000 2.144 426 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 426 D C 2.401 178.765 176.300 0.108 0.000 0.984 426 D CA 1.577 55.682 54.000 0.176 0.000 0.834 426 D CB -0.384 40.486 40.800 0.118 0.000 0.955 426 D HN 0.354 nan 8.370 nan 0.000 0.465 427 M N 0.043 119.708 119.600 0.109 0.000 2.117 427 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 427 M C 2.358 178.713 176.300 0.092 0.000 1.065 427 M CA 1.008 56.405 55.300 0.162 0.000 1.114 427 M CB -0.242 32.457 32.600 0.165 0.000 1.361 427 M HN -0.008 nan 8.290 nan 0.000 0.408 428 L N 0.017 121.229 121.223 -0.018 0.000 2.056 428 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 428 L C 2.373 179.165 176.870 -0.131 0.000 1.078 428 L CA 0.970 55.738 54.840 -0.120 0.000 0.749 428 L CB -0.546 41.374 42.059 -0.232 0.000 0.901 428 L HN 0.306 nan 8.230 nan 0.000 0.433 429 L N -0.481 120.691 121.223 -0.085 0.000 2.012 429 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 429 L C 2.890 179.730 176.870 -0.050 0.000 1.073 429 L CA 1.318 56.127 54.840 -0.052 0.000 0.748 429 L CB -0.776 41.311 42.059 0.046 0.000 0.891 429 L HN 0.262 nan 8.230 nan 0.000 0.431 430 A N -0.323 122.481 122.820 -0.027 0.000 1.902 430 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 430 A C 2.351 179.873 177.584 -0.103 0.000 1.181 430 A CA 2.383 54.390 52.037 -0.051 0.000 0.623 430 A CB -0.988 17.985 19.000 -0.046 0.000 0.818 430 A HN 0.427 nan 8.150 nan 0.000 0.443 431 T N -0.558 113.925 114.554 -0.119 0.000 2.759 431 T HA -0.140 4.209 4.350 -0.000 0.000 0.269 431 T C 2.222 176.691 174.700 -0.386 0.000 1.042 431 T CA 1.639 63.582 62.100 -0.262 0.000 1.140 431 T CB -0.370 68.350 68.868 -0.248 0.000 0.864 431 T HN 0.467 nan 8.240 nan 0.000 0.455 432 S N 0.799 116.353 115.700 -0.243 0.000 2.368 432 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 432 S C 2.376 176.933 174.600 -0.072 0.000 1.030 432 S CA 1.494 59.599 58.200 -0.158 0.000 0.999 432 S CB -0.474 62.654 63.200 -0.121 0.000 0.844 432 S HN 0.530 nan 8.310 nan 0.000 0.459 433 S N 1.398 117.057 115.700 -0.069 0.000 2.359 433 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 433 S C 1.882 176.480 174.600 -0.004 0.000 1.035 433 S CA 1.482 59.662 58.200 -0.033 0.000 1.018 433 S CB -0.514 62.666 63.200 -0.034 0.000 0.876 433 S HN 0.494 nan 8.310 nan 0.000 0.448 434 R N 1.312 121.795 120.500 -0.027 0.000 2.080 434 R HA -0.067 4.273 4.340 -0.000 0.000 0.236 434 R C 1.789 178.197 176.300 0.180 0.000 1.137 434 R CA 1.615 57.731 56.100 0.026 0.000 0.943 434 R CB -1.078 29.199 30.300 -0.039 0.000 0.846 434 R HN 0.309 nan 8.270 nan 0.000 0.431 435 F N 0.820 120.783 119.950 0.022 0.000 2.126 435 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 435 F C 2.463 178.266 175.800 0.005 0.000 1.096 435 F CA 1.657 59.682 58.000 0.042 0.000 1.255 435 F CB -1.013 38.024 39.000 0.061 0.000 0.997 435 F HN 0.156 nan 8.300 nan 0.000 0.479 436 R N 0.257 120.855 120.500 0.163 0.000 2.070 436 R HA -0.223 4.116 4.340 -0.000 0.000 0.233 436 R C 2.380 178.703 176.300 0.037 0.000 1.137 436 R CA 1.841 57.964 56.100 0.038 0.000 0.945 436 R CB -0.510 29.781 30.300 -0.015 0.000 0.845 436 R HN 0.293 nan 8.270 nan 0.000 0.430 437 M N -0.170 119.458 119.600 0.046 0.000 2.202 437 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 437 M C 1.545 177.874 176.300 0.047 0.000 1.063 437 M CA 1.769 57.089 55.300 0.035 0.000 1.097 437 M CB 0.089 32.706 32.600 0.030 0.000 1.382 437 M HN 0.255 nan 8.290 nan 0.000 0.413 438 M N -0.402 119.248 119.600 0.082 0.000 2.541 438 M HA 0.037 4.517 4.480 -0.000 0.000 0.252 438 M C 0.360 176.693 176.300 0.055 0.000 1.125 438 M CA 0.202 55.548 55.300 0.078 0.000 1.091 438 M CB -0.009 32.663 32.600 0.120 0.000 1.420 438 M HN 0.377 nan 8.290 nan 0.000 0.486 439 N N 1.987 120.715 118.700 0.047 0.000 2.783 439 N HA -0.144 4.596 4.740 -0.000 0.000 0.247 439 N C -0.773 174.763 175.510 0.044 0.000 1.089 439 N CA 0.167 53.234 53.050 0.029 0.000 0.690 439 N CB -0.950 37.549 38.487 0.020 0.000 0.991 439 N HN 0.234 nan 8.380 nan 0.000 0.552 440 L N 1.713 122.968 121.223 0.054 0.000 2.584 440 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 440 L C 0.604 177.572 176.870 0.162 0.000 1.195 440 L CA 0.892 55.759 54.840 0.044 0.000 0.920 440 L CB 0.541 42.537 42.059 -0.105 0.000 1.173 440 L HN 0.077 nan 8.230 nan 0.000 0.489 441 Q N 3.718 123.588 119.800 0.117 0.000 2.260 441 Q HA 0.249 4.588 4.340 -0.000 0.000 0.242 441 Q C 1.147 177.224 176.000 0.128 0.000 0.932 441 Q CA 0.476 56.371 55.803 0.153 0.000 0.891 441 Q CB 1.167 29.948 28.738 0.072 0.000 1.222 441 Q HN 0.874 nan 8.270 nan 0.000 0.453 442 G N 1.809 110.715 108.800 0.177 0.000 2.442 442 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 442 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 442 G C 1.010 175.845 174.900 -0.108 0.000 1.141 442 G CA 0.830 45.860 45.100 -0.116 0.000 0.763 442 G HN 0.541 nan 8.290 nan 0.000 0.554 443 E N 0.610 120.796 120.200 -0.023 0.000 2.110 443 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 443 E C 2.444 179.012 176.600 -0.054 0.000 0.988 443 E CA 1.171 57.555 56.400 -0.026 0.000 0.804 443 E CB -0.149 29.557 29.700 0.011 0.000 0.745 443 E HN 0.614 nan 8.360 nan 0.000 0.458 444 E N -0.450 119.723 120.200 -0.045 0.000 2.107 444 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 444 E C 1.758 178.290 176.600 -0.113 0.000 0.982 444 E CA 0.586 56.953 56.400 -0.056 0.000 0.809 444 E CB -0.186 29.494 29.700 -0.034 0.000 0.756 444 E HN 0.234 nan 8.360 nan 0.000 0.459 445 F N 1.961 121.704 119.950 -0.345 0.000 2.095 445 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 445 F C 2.185 177.777 175.800 -0.347 0.000 1.104 445 F CA 1.603 59.312 58.000 -0.484 0.000 1.232 445 F CB -0.500 37.888 39.000 -1.021 0.000 0.987 445 F HN -0.087 nan 8.300 nan 0.000 0.475 446 V N -1.796 117.762 119.914 -0.594 0.000 2.626 446 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 446 V C 2.366 178.287 176.094 -0.287 0.000 1.067 446 V CA 1.597 63.573 62.300 -0.539 0.000 1.081 446 V CB -1.863 29.824 31.823 -0.227 0.000 0.686 446 V HN 0.521 nan 8.190 nan 0.000 0.468 447 C N 0.250 119.432 119.300 -0.197 0.000 2.446 447 C HA 0.027 4.486 4.460 -0.000 0.000 0.277 447 C C 2.749 177.674 174.990 -0.108 0.000 1.275 447 C CA 1.183 60.136 59.018 -0.107 0.000 1.727 447 C CB -1.160 26.542 27.740 -0.063 0.000 2.010 447 C HN 0.604 nan 8.230 nan 0.000 0.486 448 L N 0.628 121.757 121.223 -0.157 0.000 2.046 448 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 448 L C 2.730 179.530 176.870 -0.118 0.000 1.077 448 L CA 1.547 56.325 54.840 -0.104 0.000 0.747 448 L CB -0.735 41.274 42.059 -0.083 0.000 0.896 448 L HN 0.387 nan 8.230 nan 0.000 0.432 449 K N -0.177 120.059 120.400 -0.274 0.000 2.097 449 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 449 K C 2.189 178.834 176.600 0.074 0.000 1.049 449 K CA 1.508 57.666 56.287 -0.216 0.000 0.933 449 K CB 0.100 32.273 32.500 -0.545 0.000 0.717 449 K HN 0.179 nan 8.250 nan 0.000 0.442 450 S N 1.021 116.774 115.700 0.088 0.000 2.402 450 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 450 S C 1.838 176.459 174.600 0.035 0.000 1.021 450 S CA 0.794 59.049 58.200 0.092 0.000 0.974 450 S CB -0.090 63.110 63.200 0.000 0.000 0.800 450 S HN 0.262 nan 8.310 nan 0.000 0.484 451 I N 1.268 121.848 120.570 0.016 0.000 2.252 451 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 451 I C 1.986 178.123 176.117 0.033 0.000 1.102 451 I CA 1.064 62.376 61.300 0.020 0.000 1.385 451 I CB -0.325 37.689 38.000 0.023 0.000 1.064 451 I HN 0.254 nan 8.210 nan 0.000 0.414 452 I N 0.262 120.856 120.570 0.040 0.000 2.163 452 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 452 I C 2.578 178.727 176.117 0.054 0.000 1.085 452 I CA 1.339 62.665 61.300 0.043 0.000 1.347 452 I CB -0.375 37.643 38.000 0.031 0.000 1.044 452 I HN 0.251 nan 8.210 nan 0.000 0.408 453 L N 0.780 122.063 121.223 0.100 0.000 2.042 453 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 453 L C 2.188 179.105 176.870 0.078 0.000 1.076 453 L CA 1.974 56.876 54.840 0.104 0.000 0.749 453 L CB -0.419 41.691 42.059 0.087 0.000 0.893 453 L HN 0.157 nan 8.230 nan 0.000 0.432 454 L N -0.771 120.481 121.223 0.048 0.000 2.375 454 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 454 L C 2.199 179.038 176.870 -0.051 0.000 1.108 454 L CA 0.914 55.775 54.840 0.035 0.000 0.830 454 L CB -0.504 41.560 42.059 0.010 0.000 0.959 454 L HN 0.487 nan 8.230 nan 0.000 0.457 455 N N -0.735 117.932 118.700 -0.056 0.000 2.454 455 N HA -0.064 4.676 4.740 -0.000 0.000 0.177 455 N C 1.714 177.126 175.510 -0.163 0.000 1.049 455 N CA 0.480 53.451 53.050 -0.132 0.000 0.887 455 N CB 0.449 38.927 38.487 -0.014 0.000 1.095 455 N HN 0.062 nan 8.380 nan 0.000 0.446 456 S N -0.266 115.399 115.700 -0.058 0.000 2.370 456 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 456 S C 1.595 176.157 174.600 -0.063 0.000 1.033 456 S CA 1.500 59.688 58.200 -0.021 0.000 1.011 456 S CB -0.336 62.857 63.200 -0.012 0.000 0.852 456 S HN 0.580 nan 8.310 nan 0.000 0.457 457 G N -0.219 108.494 108.800 -0.146 0.000 3.159 457 G HA2 0.174 4.134 3.960 -0.000 0.000 0.232 457 G HA3 0.174 4.134 3.960 -0.000 0.000 0.232 457 G C 1.037 175.711 174.900 -0.377 0.000 1.116 457 G CA -0.046 44.946 45.100 -0.181 0.000 0.767 457 G HN 0.355 nan 8.290 nan 0.000 0.547 458 V N 0.158 119.771 119.914 -0.502 0.000 2.515 458 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 458 V C 2.041 177.887 176.094 -0.414 0.000 1.058 458 V CA 1.326 63.255 62.300 -0.618 0.000 1.064 458 V CB -0.431 31.056 31.823 -0.561 0.000 0.675 458 V HN 0.487 nan 8.190 nan 0.000 0.461 459 Y N 0.827 121.094 120.300 -0.054 0.000 2.583 459 Y HA 0.091 4.641 4.550 -0.000 0.000 0.293 459 Y C 1.945 177.859 175.900 0.023 0.000 1.157 459 Y CA 0.918 59.033 58.100 0.025 0.000 1.315 459 Y CB -0.611 37.874 38.460 0.042 0.000 1.021 459 Y HN 0.494 nan 8.280 nan 0.000 0.536 460 T N -3.756 110.844 114.554 0.077 0.000 3.355 460 T HA 0.267 4.616 4.350 -0.000 0.000 0.276 460 T C -0.422 174.263 174.700 -0.025 0.000 1.003 460 T CA -0.388 61.779 62.100 0.112 0.000 0.943 460 T CB -1.120 67.872 68.868 0.206 0.000 1.158 460 T HN -0.174 nan 8.240 nan 0.000 0.513 461 F N 2.142 122.061 119.950 -0.052 0.000 2.472 461 F HA 0.390 4.917 4.527 -0.000 0.000 0.364 461 F C 1.347 177.098 175.800 -0.082 0.000 1.090 461 F CA -2.308 55.572 58.000 -0.200 0.000 1.188 461 F CB 0.673 39.609 39.000 -0.106 0.000 1.105 461 F HN 0.118 nan 8.300 nan 0.000 0.536 462 L N 3.056 124.376 121.223 0.162 0.000 1.958 462 L HA -0.245 4.094 4.340 -0.000 0.000 0.238 462 L C 1.256 178.166 176.870 0.066 0.000 1.092 462 L CA 1.698 56.604 54.840 0.109 0.000 0.826 462 L CB -1.022 41.109 42.059 0.121 0.000 0.909 462 L HN 0.505 nan 8.230 nan 0.000 0.436 463 S N -1.051 114.653 115.700 0.006 0.000 2.587 463 S HA 0.118 4.588 4.470 -0.000 0.000 0.260 463 S C 0.657 175.254 174.600 -0.006 0.000 1.353 463 S CA 0.368 58.553 58.200 -0.025 0.000 0.995 463 S CB 0.865 64.013 63.200 -0.087 0.000 0.912 463 S HN 0.538 nan 8.310 nan 0.000 0.568 464 S N 0.643 116.337 115.700 -0.009 0.000 2.901 464 S HA 0.234 4.703 4.470 -0.000 0.000 0.248 464 S C 0.272 174.863 174.600 -0.014 0.000 1.021 464 S CA -0.520 57.682 58.200 0.004 0.000 1.090 464 S CB -0.663 62.552 63.200 0.025 0.000 1.039 464 S HN 0.855 nan 8.310 nan 0.000 0.514 465 T N -0.714 113.816 114.554 -0.040 0.000 2.754 465 T HA 0.356 4.706 4.350 -0.000 0.000 0.286 465 T C 1.491 176.163 174.700 -0.046 0.000 0.997 465 T CA -0.684 61.390 62.100 -0.044 0.000 0.982 465 T CB 0.329 69.160 68.868 -0.062 0.000 1.027 465 T HN 0.229 nan 8.240 nan 0.000 0.529 466 L N 0.217 121.416 121.223 -0.041 0.000 2.043 466 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 466 L C 2.953 179.790 176.870 -0.056 0.000 1.075 466 L CA 1.861 56.678 54.840 -0.038 0.000 0.752 466 L CB -0.473 41.565 42.059 -0.034 0.000 0.891 466 L HN 0.867 nan 8.230 nan 0.000 0.432 467 K N -0.985 119.370 120.400 -0.076 0.000 2.057 467 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 467 K C 2.284 178.805 176.600 -0.133 0.000 1.049 467 K CA 1.698 57.924 56.287 -0.102 0.000 0.931 467 K CB -0.060 32.371 32.500 -0.115 0.000 0.714 467 K HN 0.223 nan 8.250 nan 0.000 0.440 468 S N 0.616 116.230 115.700 -0.144 0.000 2.368 468 S HA -0.052 4.417 4.470 -0.000 0.000 0.224 468 S C 1.926 176.456 174.600 -0.118 0.000 1.029 468 S CA 0.809 58.894 58.200 -0.191 0.000 0.988 468 S CB -0.177 62.925 63.200 -0.163 0.000 0.838 468 S HN 0.316 nan 8.310 nan 0.000 0.462 469 L N 1.055 122.246 121.223 -0.053 0.000 2.046 469 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 469 L C 2.638 179.508 176.870 -0.000 0.000 1.077 469 L CA 1.586 56.424 54.840 -0.003 0.000 0.747 469 L CB -0.595 41.469 42.059 0.008 0.000 0.896 469 L HN 0.426 nan 8.230 nan 0.000 0.432 470 E N -0.341 119.842 120.200 -0.028 0.000 2.077 470 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 470 E C 2.104 178.695 176.600 -0.014 0.000 0.989 470 E CA 0.922 57.310 56.400 -0.020 0.000 0.800 470 E CB -0.026 29.645 29.700 -0.048 0.000 0.746 470 E HN 0.445 nan 8.360 nan 0.000 0.452 471 E N 1.224 121.380 120.200 -0.074 0.000 2.051 471 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 471 E C 1.968 178.563 176.600 -0.008 0.000 0.991 471 E CA 1.079 57.426 56.400 -0.088 0.000 0.799 471 E CB -0.123 29.415 29.700 -0.271 0.000 0.748 471 E HN 0.249 nan 8.360 nan 0.000 0.449 472 K N 0.654 121.048 120.400 -0.010 0.000 2.097 472 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 472 K C 1.971 178.596 176.600 0.041 0.000 1.049 472 K CA 1.394 57.692 56.287 0.018 0.000 0.933 472 K CB -0.150 32.416 32.500 0.110 0.000 0.717 472 K HN 0.054 nan 8.250 nan 0.000 0.442 473 D N 0.418 120.885 120.400 0.111 0.000 2.092 473 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 473 D C 1.960 178.335 176.300 0.124 0.000 0.994 473 D CA 1.445 55.533 54.000 0.146 0.000 0.828 473 D CB 0.014 40.877 40.800 0.105 0.000 0.963 473 D HN 0.247 nan 8.370 nan 0.000 0.450 474 H N -0.123 118.951 119.070 0.008 0.000 2.319 474 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 474 H C 2.099 177.421 175.328 -0.009 0.000 1.092 474 H CA 2.020 58.065 56.048 -0.005 0.000 1.302 474 H CB -0.437 29.306 29.762 -0.032 0.000 1.373 474 H HN 0.245 nan 8.280 nan 0.000 0.497 475 I N -0.113 120.393 120.570 -0.107 0.000 2.208 475 I HA -0.342 3.827 4.170 -0.000 0.000 0.245 475 I C 2.315 178.318 176.117 -0.190 0.000 1.097 475 I CA 1.488 62.672 61.300 -0.194 0.000 1.363 475 I CB -0.391 37.519 38.000 -0.151 0.000 1.051 475 I HN 0.457 nan 8.210 nan 0.000 0.413 476 H N 0.678 119.730 119.070 -0.029 0.000 2.387 476 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 476 H C 2.443 177.746 175.328 -0.041 0.000 1.090 476 H CA 1.238 57.275 56.048 -0.019 0.000 1.332 476 H CB -0.242 29.530 29.762 0.018 0.000 1.386 476 H HN 0.302 nan 8.280 nan 0.000 0.516 477 R N 0.016 120.547 120.500 0.051 0.000 2.081 477 R HA -0.085 4.254 4.340 -0.000 0.000 0.235 477 R C 2.464 178.729 176.300 -0.060 0.000 1.131 477 R CA 1.218 57.316 56.100 -0.003 0.000 0.960 477 R CB -0.212 30.081 30.300 -0.012 0.000 0.856 477 R HN 0.070 nan 8.270 nan 0.000 0.436 478 V N 1.329 121.147 119.914 -0.161 0.000 2.427 478 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 478 V C 2.256 178.309 176.094 -0.068 0.000 1.051 478 V CA 1.514 63.723 62.300 -0.152 0.000 1.048 478 V CB -0.381 31.293 31.823 -0.249 0.000 0.666 478 V HN 0.291 nan 8.190 nan 0.000 0.456 479 L N -0.276 120.926 121.223 -0.036 0.000 2.046 479 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 479 L C 2.406 179.291 176.870 0.025 0.000 1.077 479 L CA 1.588 56.435 54.840 0.011 0.000 0.747 479 L CB -0.699 41.396 42.059 0.061 0.000 0.896 479 L HN 0.358 nan 8.230 nan 0.000 0.432 480 D N -0.094 120.325 120.400 0.032 0.000 2.144 480 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 480 D C 2.082 178.390 176.300 0.012 0.000 0.984 480 D CA 1.093 55.110 54.000 0.028 0.000 0.834 480 D CB 0.066 40.883 40.800 0.028 0.000 0.955 480 D HN 0.132 nan 8.370 nan 0.000 0.465 481 K N 0.976 121.374 120.400 -0.004 0.000 2.009 481 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 481 K C 2.159 178.753 176.600 -0.010 0.000 1.049 481 K CA 0.780 57.059 56.287 -0.013 0.000 0.929 481 K CB -0.361 32.121 32.500 -0.030 0.000 0.714 481 K HN 0.082 nan 8.250 nan 0.000 0.440 482 I N 0.356 120.919 120.570 -0.011 0.000 2.335 482 I HA -0.289 3.880 4.170 -0.000 0.000 0.251 482 I C 1.850 177.973 176.117 0.010 0.000 1.129 482 I CA 1.384 62.679 61.300 -0.007 0.000 1.402 482 I CB -0.466 37.527 38.000 -0.012 0.000 1.069 482 I HN 0.250 nan 8.210 nan 0.000 0.424 483 T N 0.181 114.746 114.554 0.019 0.000 2.746 483 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 483 T C 1.496 176.218 174.700 0.037 0.000 1.039 483 T CA 1.527 63.646 62.100 0.031 0.000 1.142 483 T CB -0.271 68.618 68.868 0.036 0.000 0.866 483 T HN 0.348 nan 8.240 nan 0.000 0.444 484 D N 0.957 121.375 120.400 0.031 0.000 2.144 484 D HA -0.054 4.585 4.640 -0.000 0.000 0.200 484 D C 2.247 178.585 176.300 0.062 0.000 0.978 484 D CA 1.117 55.141 54.000 0.041 0.000 0.833 484 D CB -0.526 40.287 40.800 0.022 0.000 0.961 484 D HN 0.346 nan 8.370 nan 0.000 0.470 485 T N 1.229 115.806 114.554 0.038 0.000 2.821 485 T HA -0.048 4.301 4.350 -0.000 0.000 0.267 485 T C 2.263 177.022 174.700 0.100 0.000 1.046 485 T CA 0.451 62.583 62.100 0.053 0.000 1.139 485 T CB -0.156 68.718 68.868 0.010 0.000 0.871 485 T HN 0.110 nan 8.240 nan 0.000 0.454 486 L N 0.398 121.657 121.223 0.061 0.000 2.027 486 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 486 L C 2.462 179.367 176.870 0.057 0.000 1.074 486 L CA 0.840 55.711 54.840 0.050 0.000 0.745 486 L CB -0.441 41.639 42.059 0.034 0.000 0.898 486 L HN 0.211 nan 8.230 nan 0.000 0.433 487 I N -0.545 120.065 120.570 0.066 0.000 2.264 487 I HA -0.345 3.824 4.170 -0.000 0.000 0.248 487 I C 2.550 178.704 176.117 0.062 0.000 1.111 487 I CA 1.610 62.944 61.300 0.058 0.000 1.382 487 I CB -1.419 36.619 38.000 0.063 0.000 1.060 487 I HN 0.465 nan 8.210 nan 0.000 0.418 488 H N 1.532 120.606 119.070 0.006 0.000 2.293 488 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 488 H C 2.394 177.724 175.328 0.002 0.000 1.082 488 H CA 1.690 57.740 56.048 0.003 0.000 1.308 488 H CB -0.131 29.633 29.762 0.002 0.000 1.375 488 H HN 0.219 nan 8.280 nan 0.000 0.495 489 L N 0.206 121.410 121.223 -0.031 0.000 2.013 489 L HA -0.263 4.076 4.340 -0.000 0.000 0.212 489 L C 3.139 179.944 176.870 -0.109 0.000 1.073 489 L CA 1.667 56.457 54.840 -0.083 0.000 0.753 489 L CB -0.388 41.686 42.059 0.024 0.000 0.890 489 L HN 0.325 nan 8.230 nan 0.000 0.432 490 M N -1.044 118.520 119.600 -0.059 0.000 2.117 490 M HA -0.182 4.297 4.480 -0.000 0.000 0.262 490 M C 2.511 178.766 176.300 -0.075 0.000 1.065 490 M CA 1.768 57.038 55.300 -0.049 0.000 1.114 490 M CB -0.505 32.083 32.600 -0.022 0.000 1.361 490 M HN 0.332 nan 8.290 nan 0.000 0.408 491 A N 0.487 123.249 122.820 -0.096 0.000 1.902 491 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 491 A C 2.142 179.649 177.584 -0.128 0.000 1.181 491 A CA 1.732 53.710 52.037 -0.099 0.000 0.623 491 A CB -0.540 18.406 19.000 -0.089 0.000 0.818 491 A HN 0.410 nan 8.150 nan 0.000 0.443 492 K N -0.563 119.710 120.400 -0.210 0.000 2.097 492 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 492 K C 2.142 178.681 176.600 -0.102 0.000 1.049 492 K CA 1.015 57.191 56.287 -0.185 0.000 0.933 492 K CB -0.280 32.057 32.500 -0.272 0.000 0.717 492 K HN 0.441 nan 8.250 nan 0.000 0.442 493 A N 0.177 122.946 122.820 -0.086 0.000 2.172 493 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 493 A C 1.457 179.016 177.584 -0.043 0.000 1.154 493 A CA 1.481 53.488 52.037 -0.050 0.000 0.701 493 A CB -0.395 18.582 19.000 -0.038 0.000 0.789 493 A HN 0.492 nan 8.150 nan 0.000 0.465 494 G N -2.067 106.702 108.800 -0.051 0.000 2.163 494 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.213 494 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.213 494 G C 0.102 174.978 174.900 -0.039 0.000 0.991 494 G CA 0.006 45.082 45.100 -0.041 0.000 0.653 494 G HN 0.392 nan 8.290 nan 0.000 0.518 495 L N 1.885 123.082 121.223 -0.043 0.000 2.467 495 L HA 0.432 4.771 4.340 -0.000 0.000 0.270 495 L C 1.733 178.571 176.870 -0.053 0.000 1.205 495 L CA 0.333 55.146 54.840 -0.045 0.000 0.828 495 L CB 0.310 42.342 42.059 -0.046 0.000 1.101 495 L HN 0.431 nan 8.230 nan 0.000 0.479 496 T N -1.362 113.155 114.554 -0.061 0.000 2.828 496 T HA 0.227 4.577 4.350 -0.000 0.000 0.290 496 T C 1.325 175.961 174.700 -0.106 0.000 1.019 496 T CA -0.710 61.348 62.100 -0.071 0.000 1.031 496 T CB 0.889 69.715 68.868 -0.069 0.000 1.001 496 T HN 0.473 nan 8.240 nan 0.000 0.531 497 L N 0.425 121.587 121.223 -0.102 0.000 2.042 497 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 497 L C 3.233 179.903 176.870 -0.333 0.000 1.076 497 L CA 1.845 56.608 54.840 -0.129 0.000 0.749 497 L CB -0.592 41.429 42.059 -0.062 0.000 0.893 497 L HN 0.864 nan 8.230 nan 0.000 0.432 498 Q N -0.172 119.406 119.800 -0.370 0.000 2.124 498 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 498 Q C 2.168 177.802 176.000 -0.610 0.000 0.977 498 Q CA 1.549 56.937 55.803 -0.692 0.000 0.850 498 Q CB 0.044 28.641 28.738 -0.236 0.000 0.901 498 Q HN 0.566 nan 8.270 nan 0.000 0.429 499 Q N -0.313 119.322 119.800 -0.275 0.000 2.230 499 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 499 Q C 2.060 177.988 176.000 -0.121 0.000 0.963 499 Q CA 1.122 56.838 55.803 -0.146 0.000 0.866 499 Q CB 0.113 28.802 28.738 -0.082 0.000 0.931 499 Q HN 0.475 nan 8.270 nan 0.000 0.452 500 Q N -0.195 119.514 119.800 -0.153 0.000 2.046 500 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 500 Q C 2.045 178.049 176.000 0.006 0.000 0.975 500 Q CA 1.640 57.404 55.803 -0.066 0.000 0.836 500 Q CB -0.146 28.559 28.738 -0.054 0.000 0.896 500 Q HN 0.721 nan 8.270 nan 0.000 0.428 501 H N -1.025 118.053 119.070 0.013 0.000 2.502 501 H HA 0.043 4.598 4.556 -0.001 0.000 0.283 501 H C 1.587 176.926 175.328 0.018 0.000 1.015 501 H CA 0.449 56.507 56.048 0.016 0.000 1.298 501 H CB 0.098 29.869 29.762 0.014 0.000 1.411 501 H HN 0.268 nan 8.280 nan 0.000 0.556 502 Q N 0.868 120.859 119.800 0.318 0.000 2.079 502 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 502 Q C 2.497 178.563 176.000 0.111 0.000 0.974 502 Q CA 1.040 56.971 55.803 0.215 0.000 0.840 502 Q CB 0.049 28.868 28.738 0.134 0.000 0.898 502 Q HN 0.427 nan 8.270 nan 0.000 0.430 503 R N 0.442 120.987 120.500 0.075 0.000 2.090 503 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 503 R C 2.219 178.559 176.300 0.067 0.000 1.110 503 R CA 0.611 56.746 56.100 0.058 0.000 0.973 503 R CB -0.123 30.198 30.300 0.035 0.000 0.869 503 R HN 0.196 nan 8.270 nan 0.000 0.440 504 L N 0.907 122.175 121.223 0.074 0.000 2.012 504 L HA -0.096 4.243 4.340 -0.000 0.000 0.210 504 L C 2.238 179.152 176.870 0.073 0.000 1.073 504 L CA 2.220 57.102 54.840 0.071 0.000 0.748 504 L CB -0.720 41.386 42.059 0.078 0.000 0.891 504 L HN 0.218 nan 8.230 nan 0.000 0.431 505 A N -1.064 121.803 122.820 0.079 0.000 1.902 505 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 505 A C 2.176 179.800 177.584 0.067 0.000 1.181 505 A CA 1.924 54.000 52.037 0.065 0.000 0.623 505 A CB -0.636 18.398 19.000 0.057 0.000 0.818 505 A HN 0.677 nan 8.150 nan 0.000 0.443 506 Q N -0.445 119.398 119.800 0.073 0.000 2.124 506 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 506 Q C 2.076 178.136 176.000 0.100 0.000 0.977 506 Q CA 1.444 57.293 55.803 0.077 0.000 0.850 506 Q CB -0.337 28.446 28.738 0.075 0.000 0.901 506 Q HN 0.681 nan 8.270 nan 0.000 0.429 507 L N 0.101 121.384 121.223 0.100 0.000 2.027 507 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 507 L C 2.241 179.186 176.870 0.124 0.000 1.074 507 L CA 0.911 55.823 54.840 0.121 0.000 0.745 507 L CB -0.344 41.764 42.059 0.082 0.000 0.898 507 L HN 0.248 nan 8.230 nan 0.000 0.433 508 L N -0.614 120.666 121.223 0.095 0.000 2.141 508 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 508 L C 2.444 179.370 176.870 0.093 0.000 1.094 508 L CA 0.888 55.782 54.840 0.090 0.000 0.763 508 L CB -0.360 41.743 42.059 0.074 0.000 0.908 508 L HN 0.285 nan 8.230 nan 0.000 0.437 509 L N -0.357 120.918 121.223 0.087 0.000 2.201 509 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 509 L C 2.413 179.343 176.870 0.099 0.000 1.105 509 L CA 1.077 55.964 54.840 0.077 0.000 0.775 509 L CB -0.274 41.820 42.059 0.057 0.000 0.913 509 L HN 0.261 nan 8.230 nan 0.000 0.440 510 I N -0.276 120.372 120.570 0.130 0.000 2.361 510 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 510 I C 2.281 178.497 176.117 0.164 0.000 1.133 510 I CA 1.100 62.495 61.300 0.158 0.000 1.413 510 I CB -0.222 37.921 38.000 0.239 0.000 1.073 510 I HN 0.253 nan 8.210 nan 0.000 0.424 511 L N 0.000 121.312 121.223 0.148 0.000 2.191 511 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 511 L C 2.712 179.642 176.870 0.100 0.000 1.103 511 L CA 1.285 56.197 54.840 0.121 0.000 0.769 511 L CB -0.709 41.414 42.059 0.107 0.000 0.908 511 L HN 0.295 nan 8.230 nan 0.000 0.438 512 S N -0.589 115.174 115.700 0.105 0.000 2.383 512 S HA -0.259 4.210 4.470 -0.000 0.000 0.227 512 S C 2.051 176.726 174.600 0.125 0.000 1.026 512 S CA 1.320 59.577 58.200 0.094 0.000 0.981 512 S CB -0.238 63.007 63.200 0.075 0.000 0.818 512 S HN 0.591 nan 8.310 nan 0.000 0.472 513 H N 0.794 119.890 119.070 0.043 0.000 2.428 513 H HA 0.229 4.785 4.556 -0.000 0.000 0.296 513 H C 1.773 177.136 175.328 0.059 0.000 1.062 513 H CA 1.692 57.773 56.048 0.055 0.000 1.350 513 H CB -0.311 29.461 29.762 0.016 0.000 1.403 513 H HN 0.455 nan 8.280 nan 0.000 0.533 514 I N -0.299 120.270 120.570 -0.002 0.000 2.252 514 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 514 I C 2.547 178.611 176.117 -0.088 0.000 1.102 514 I CA 1.115 62.370 61.300 -0.075 0.000 1.385 514 I CB -0.205 37.802 38.000 0.010 0.000 1.064 514 I HN 0.165 nan 8.210 nan 0.000 0.414 515 R N 0.747 121.233 120.500 -0.024 0.000 2.091 515 R HA -0.265 4.074 4.340 -0.000 0.000 0.238 515 R C 2.389 178.671 176.300 -0.030 0.000 1.136 515 R CA 1.927 58.014 56.100 -0.021 0.000 0.959 515 R CB -0.781 29.536 30.300 0.029 0.000 0.856 515 R HN 0.395 nan 8.270 nan 0.000 0.437 516 H N -0.297 118.699 119.070 -0.123 0.000 2.321 516 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 516 H C 1.822 177.039 175.328 -0.184 0.000 1.087 516 H CA 2.536 58.504 56.048 -0.133 0.000 1.319 516 H CB -0.149 29.543 29.762 -0.117 0.000 1.379 516 H HN 0.199 nan 8.280 nan 0.000 0.501 517 M N -0.922 118.459 119.600 -0.366 0.000 2.117 517 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 517 M C 2.631 178.770 176.300 -0.268 0.000 1.065 517 M CA 1.705 56.782 55.300 -0.372 0.000 1.114 517 M CB -0.307 32.092 32.600 -0.336 0.000 1.361 517 M HN 0.324 nan 8.290 nan 0.000 0.408 518 S N 0.760 116.323 115.700 -0.227 0.000 2.370 518 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 518 S C 1.642 176.123 174.600 -0.199 0.000 1.033 518 S CA 1.587 59.650 58.200 -0.228 0.000 1.011 518 S CB -0.309 62.751 63.200 -0.234 0.000 0.852 518 S HN 0.450 nan 8.310 nan 0.000 0.457 519 N N 1.391 119.986 118.700 -0.174 0.000 2.120 519 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 519 N C 1.649 177.081 175.510 -0.130 0.000 1.024 519 N CA 1.078 54.053 53.050 -0.126 0.000 0.852 519 N CB -0.324 38.112 38.487 -0.085 0.000 1.003 519 N HN 0.399 nan 8.380 nan 0.000 0.424 520 K N 0.528 120.798 120.400 -0.216 0.000 2.148 520 K HA 0.026 4.345 4.320 -0.000 0.000 0.204 520 K C 2.029 178.590 176.600 -0.064 0.000 1.050 520 K CA 0.763 56.949 56.287 -0.168 0.000 0.942 520 K CB -0.834 31.503 32.500 -0.272 0.000 0.724 520 K HN 0.246 nan 8.250 nan 0.000 0.446 521 G N 1.515 110.269 108.800 -0.077 0.000 2.402 521 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 521 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 521 G C 1.586 176.516 174.900 0.050 0.000 1.162 521 G CA 0.502 45.605 45.100 0.005 0.000 0.777 521 G HN 0.087 nan 8.290 nan 0.000 0.539 522 M N 0.622 120.221 119.600 -0.001 0.000 2.065 522 M HA -0.092 4.388 4.480 -0.000 0.000 0.259 522 M C 2.414 178.805 176.300 0.152 0.000 1.069 522 M CA 1.502 56.848 55.300 0.076 0.000 1.110 522 M CB -1.227 31.398 32.600 0.042 0.000 1.328 522 M HN 0.371 nan 8.290 nan 0.000 0.405 523 E N -0.783 119.476 120.200 0.098 0.000 2.049 523 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 523 E C 2.042 178.757 176.600 0.193 0.000 1.007 523 E CA 1.426 57.894 56.400 0.113 0.000 0.809 523 E CB -0.515 29.212 29.700 0.045 0.000 0.749 523 E HN 0.623 nan 8.360 nan 0.000 0.450 524 H N 0.081 119.185 119.070 0.057 0.000 2.387 524 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 524 H C 2.229 177.607 175.328 0.084 0.000 1.099 524 H CA 0.938 57.021 56.048 0.058 0.000 1.315 524 H CB 0.181 29.964 29.762 0.036 0.000 1.380 524 H HN 0.090 nan 8.280 nan 0.000 0.513 525 L N -0.084 121.189 121.223 0.083 0.000 2.095 525 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 525 L C 2.160 179.069 176.870 0.065 0.000 1.080 525 L CA 1.233 56.086 54.840 0.022 0.000 0.759 525 L CB -0.784 41.345 42.059 0.116 0.000 0.914 525 L HN 0.210 nan 8.230 nan 0.000 0.439 526 Y N -0.669 119.653 120.300 0.036 0.000 2.145 526 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 526 Y C 2.975 178.888 175.900 0.022 0.000 1.145 526 Y CA 1.765 59.887 58.100 0.037 0.000 1.148 526 Y CB -0.515 37.973 38.460 0.047 0.000 0.981 526 Y HN 0.343 nan 8.280 nan 0.000 0.507 527 S N 0.246 116.098 115.700 0.253 0.000 2.389 527 S HA -0.264 4.205 4.470 -0.000 0.000 0.229 527 S C 1.231 175.879 174.600 0.080 0.000 1.048 527 S CA 1.452 59.750 58.200 0.164 0.000 1.117 527 S CB -0.554 62.731 63.200 0.141 0.000 1.020 527 S HN 0.383 nan 8.310 nan 0.000 0.430 535 P HA 0.107 nan 4.420 nan 0.000 0.262 535 P C 0.772 178.092 177.300 0.034 0.000 1.182 535 P CA -0.161 62.955 63.100 0.027 0.000 0.761 535 P CB 0.956 32.688 31.700 0.055 0.000 0.795 536 L N 3.703 124.930 121.223 0.007 0.000 2.089 536 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 536 L C 2.243 179.117 176.870 0.008 0.000 1.079 536 L CA 1.770 56.579 54.840 -0.051 0.000 0.758 536 L CB -1.735 40.262 42.059 -0.103 0.000 0.891 536 L HN 0.476 nan 8.230 nan 0.000 0.433 537 Y N 0.381 120.664 120.300 -0.029 0.000 2.128 537 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 537 Y C 2.365 178.257 175.900 -0.013 0.000 1.154 537 Y CA 2.253 60.347 58.100 -0.009 0.000 1.149 537 Y CB -0.258 38.212 38.460 0.016 0.000 0.976 537 Y HN 0.322 nan 8.280 nan 0.000 0.505 538 D N 0.089 120.634 120.400 0.242 0.000 2.144 538 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 538 D C 2.304 178.613 176.300 0.014 0.000 0.978 538 D CA 1.205 55.290 54.000 0.142 0.000 0.833 538 D CB -0.310 40.564 40.800 0.124 0.000 0.961 538 D HN 0.438 nan 8.370 nan 0.000 0.470 539 L N 0.585 121.798 121.223 -0.017 0.000 2.056 539 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 539 L C 2.341 179.157 176.870 -0.091 0.000 1.078 539 L CA 0.724 55.528 54.840 -0.059 0.000 0.749 539 L CB -0.052 41.956 42.059 -0.084 0.000 0.901 539 L HN -0.001 nan 8.230 nan 0.000 0.433 540 L N -0.976 120.174 121.223 -0.121 0.000 2.027 540 L HA -0.236 4.103 4.340 -0.000 0.000 0.206 540 L C 2.516 179.302 176.870 -0.140 0.000 1.074 540 L CA 0.726 55.483 54.840 -0.138 0.000 0.745 540 L CB -0.661 41.297 42.059 -0.167 0.000 0.898 540 L HN 0.280 nan 8.230 nan 0.000 0.433 541 L N 0.493 121.598 121.223 -0.198 0.000 2.013 541 L HA -0.276 4.063 4.340 -0.000 0.000 0.212 541 L C 2.519 179.341 176.870 -0.080 0.000 1.073 541 L CA 1.989 56.727 54.840 -0.169 0.000 0.753 541 L CB -0.660 41.307 42.059 -0.154 0.000 0.890 541 L HN 0.320 nan 8.230 nan 0.000 0.432 542 E N -0.978 119.188 120.200 -0.058 0.000 2.097 542 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 542 E C 2.082 178.649 176.600 -0.056 0.000 1.000 542 E CA 2.156 58.531 56.400 -0.041 0.000 0.804 542 E CB -0.177 29.503 29.700 -0.034 0.000 0.740 542 E HN 0.613 nan 8.360 nan 0.000 0.454 543 M N -0.179 119.381 119.600 -0.066 0.000 2.287 543 M HA -0.042 4.437 4.480 -0.000 0.000 0.266 543 M C 2.339 178.605 176.300 -0.057 0.000 1.079 543 M CA 0.746 56.006 55.300 -0.067 0.000 1.146 543 M CB 0.026 32.585 32.600 -0.068 0.000 1.374 543 M HN 0.172 nan 8.290 nan 0.000 0.435 544 L N -0.122 121.072 121.223 -0.047 0.000 2.109 544 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 544 L C 0.810 177.659 176.870 -0.035 0.000 1.086 544 L CA 0.615 55.440 54.840 -0.024 0.000 0.760 544 L CB -0.248 41.802 42.059 -0.015 0.000 0.910 544 L HN 0.185 nan 8.230 nan 0.000 0.437 545 D N 1.004 121.377 120.400 -0.045 0.000 2.558 545 D HA 0.275 4.914 4.640 -0.000 0.000 0.221 545 D C 0.061 176.331 176.300 -0.050 0.000 1.143 545 D CA -0.057 53.922 54.000 -0.035 0.000 1.010 545 D CB 0.340 41.128 40.800 -0.021 0.000 1.068 545 D HN 0.153 nan 8.370 nan 0.000 0.511 546 A N 2.874 125.653 122.820 -0.069 0.000 2.264 546 A HA 0.582 4.902 4.320 -0.000 0.000 0.304 546 A C -0.122 177.416 177.584 -0.076 0.000 1.100 546 A CA -0.588 51.364 52.037 -0.142 0.000 0.839 546 A CB 0.417 19.325 19.000 -0.154 0.000 1.121 546 A HN 0.762 nan 8.150 nan 0.000 0.496 547 H N -1.165 117.901 119.070 -0.007 0.000 2.559 547 H HA 0.688 5.244 4.556 -0.000 0.000 0.343 547 H C -0.057 175.267 175.328 -0.006 0.000 1.209 547 H CA -1.070 54.975 56.048 -0.006 0.000 1.287 547 H CB 0.557 30.315 29.762 -0.005 0.000 1.650 547 H HN 0.561 nan 8.280 nan 0.000 0.567 548 R N 1.658 122.308 120.500 0.249 0.000 3.194 548 R HA 0.414 4.753 4.340 -0.000 0.000 0.306 548 R C -1.108 175.256 176.300 0.105 0.000 1.347 548 R CA -0.340 55.853 56.100 0.156 0.000 1.540 548 R CB -0.544 29.798 30.300 0.069 0.000 1.352 548 R HN 0.414 nan 8.270 nan 0.000 0.621 549 L N 0.000 121.306 121.223 0.139 0.000 2.949 549 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 549 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 549 L CB 0.000 41.861 42.059 -0.329 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502