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 1ye9_1_E DATA FIRST_RESID 309 DATA SEQUENCE KLTGRDPDFH RRELWEAIEA GDFPEYELGF QLIPEEDEFK FDFDLLDPTK DATA SEQUENCE LIPEELVPVQ RVGKMVLNRN PDNFFAENEQ AAFHPGHIVP GLDFTNDPLL DATA SEQUENCE QGRLFSYTDT QISRLGGPNF HEIPINRPTC PYHNFQRDGM HRMGIDTNPA DATA SEQUENCE NYEPNSINDN WPRETPPGPK RGGFESYQER VEGNKVRERS PSFGEYYSHP DATA SEQUENCE RLFWLSQTPF EQRHIVDGFS FELSKVVRPY IRERVVDQLA HIDLTLAQAV DATA SEQUENCE AKNLGI 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 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K C 0.000 176.538 176.600 -0.104 0.000 0.988 309 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 309 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 310 L N 2.265 123.406 121.223 -0.135 0.000 2.549 310 L HA -0.032 4.294 4.340 -0.023 0.000 0.229 310 L C 2.713 179.510 176.870 -0.123 0.000 1.158 310 L CA 2.885 57.619 54.840 -0.176 0.000 0.842 310 L CB -0.831 41.046 42.059 -0.303 0.000 0.952 310 L HN 1.092 nan 8.230 nan 0.000 0.452 311 T N -3.081 111.419 114.554 -0.091 0.000 2.897 311 T HA -0.115 4.221 4.350 -0.023 0.000 0.271 311 T C 1.763 176.435 174.700 -0.047 0.000 1.084 311 T CA 1.419 63.483 62.100 -0.060 0.000 1.123 311 T CB -0.241 68.602 68.868 -0.040 0.000 0.865 311 T HN 0.413 nan 8.240 nan 0.000 0.496 312 G N 0.504 109.272 108.800 -0.053 0.000 2.564 312 G HA2 0.195 4.140 3.960 -0.023 0.000 0.212 312 G HA3 0.195 4.140 3.960 -0.023 0.000 0.212 312 G C 1.982 176.854 174.900 -0.047 0.000 1.199 312 G CA 0.911 45.985 45.100 -0.043 0.000 0.832 312 G HN 0.692 nan 8.290 nan 0.000 0.565 313 R N 0.154 120.615 120.500 -0.064 0.000 2.097 313 R HA -0.049 4.277 4.340 -0.023 0.000 0.236 313 R C 1.015 177.288 176.300 -0.045 0.000 1.135 313 R CA 2.021 58.083 56.100 -0.063 0.000 0.934 313 R CB -1.090 29.154 30.300 -0.093 0.000 0.846 313 R HN 0.407 nan 8.270 nan 0.000 0.431 314 D N -1.270 119.099 120.400 -0.051 0.000 2.346 314 D HA 0.273 4.899 4.640 -0.023 0.000 0.255 314 D C -2.252 174.054 176.300 0.010 0.000 1.276 314 D CA -2.236 51.767 54.000 0.005 0.000 0.941 314 D CB 1.789 42.639 40.800 0.083 0.000 1.199 314 D HN 0.078 nan 8.370 nan 0.000 0.537 315 P HA 0.036 nan 4.420 nan 0.000 0.234 315 P C 0.085 177.382 177.300 -0.005 0.000 1.167 315 P CA 0.595 63.685 63.100 -0.017 0.000 0.763 315 P CB 0.568 32.256 31.700 -0.021 0.000 0.835 316 D N -1.799 118.614 120.400 0.022 0.000 2.440 316 D HA 0.082 4.708 4.640 -0.023 0.000 0.216 316 D C 1.345 177.694 176.300 0.082 0.000 1.150 316 D CA -0.472 53.544 54.000 0.027 0.000 0.832 316 D CB -0.449 40.345 40.800 -0.010 0.000 0.992 316 D HN 0.094 nan 8.370 nan 0.000 0.502 317 F N 1.832 121.744 119.950 -0.063 0.000 2.063 317 F HA -0.347 4.164 4.527 -0.026 0.000 0.298 317 F C 2.150 178.005 175.800 0.091 0.000 1.105 317 F CA 2.026 60.014 58.000 -0.020 0.000 1.215 317 F CB -0.008 38.950 39.000 -0.070 0.000 0.972 317 F HN 0.132 nan 8.300 nan 0.000 0.483 318 H N -1.336 117.752 119.070 0.030 0.000 2.357 318 H HA -0.128 4.412 4.556 -0.027 0.000 0.301 318 H C 2.391 177.695 175.328 -0.039 0.000 1.082 318 H CA 0.934 56.947 56.048 -0.057 0.000 1.342 318 H CB -0.173 29.619 29.762 0.051 0.000 1.389 318 H HN 0.223 nan 8.280 nan 0.000 0.511 319 R N 1.416 122.005 120.500 0.148 0.000 2.073 319 R HA -0.143 4.183 4.340 -0.023 0.000 0.234 319 R C 2.464 178.837 176.300 0.121 0.000 1.134 319 R CA 1.464 57.650 56.100 0.143 0.000 0.952 319 R CB -0.077 30.290 30.300 0.111 0.000 0.850 319 R HN 0.210 nan 8.270 nan 0.000 0.433 320 R N 0.403 120.925 120.500 0.037 0.000 2.081 320 R HA -0.127 4.199 4.340 -0.023 0.000 0.235 320 R C 1.953 178.261 176.300 0.013 0.000 1.131 320 R CA 1.680 57.788 56.100 0.014 0.000 0.960 320 R CB -0.180 30.107 30.300 -0.021 0.000 0.856 320 R HN 0.316 nan 8.270 nan 0.000 0.436 321 E N 0.490 120.607 120.200 -0.138 0.000 2.110 321 E HA -0.197 4.139 4.350 -0.023 0.000 0.193 321 E C 1.999 178.594 176.600 -0.009 0.000 0.988 321 E CA 1.099 57.397 56.400 -0.169 0.000 0.804 321 E CB -0.057 29.407 29.700 -0.392 0.000 0.745 321 E HN 0.236 nan 8.360 nan 0.000 0.458 322 L N 0.694 121.947 121.223 0.050 0.000 2.027 322 L HA -0.139 4.187 4.340 -0.023 0.000 0.206 322 L C 2.087 179.053 176.870 0.161 0.000 1.074 322 L CA 1.638 56.538 54.840 0.098 0.000 0.745 322 L CB -0.709 41.421 42.059 0.118 0.000 0.898 322 L HN 0.295 nan 8.230 nan 0.000 0.433 323 W N 0.745 122.064 121.300 0.030 0.000 2.355 323 W HA -0.214 4.431 4.660 -0.026 0.000 0.309 323 W C 2.187 178.732 176.519 0.042 0.000 1.206 323 W CA 1.987 59.361 57.345 0.048 0.000 1.284 323 W CB -0.148 29.343 29.460 0.052 0.000 1.145 323 W HN 0.326 nan 8.180 nan 0.000 0.502 324 E N -0.021 120.385 120.200 0.342 0.000 2.152 324 E HA -0.108 4.228 4.350 -0.023 0.000 0.192 324 E C 2.413 179.084 176.600 0.120 0.000 0.983 324 E CA 1.319 57.866 56.400 0.245 0.000 0.818 324 E CB -0.258 29.535 29.700 0.156 0.000 0.758 324 E HN 0.182 nan 8.360 nan 0.000 0.467 325 A N 0.811 123.680 122.820 0.081 0.000 1.873 325 A HA -0.172 4.134 4.320 -0.023 0.000 0.215 325 A C 2.118 179.738 177.584 0.059 0.000 1.186 325 A CA 1.063 53.127 52.037 0.044 0.000 0.616 325 A CB -0.569 18.451 19.000 0.032 0.000 0.823 325 A HN 0.193 nan 8.150 nan 0.000 0.442 326 I N -0.639 119.976 120.570 0.074 0.000 2.127 326 I HA -0.258 3.898 4.170 -0.023 0.000 0.241 326 I C 2.550 178.725 176.117 0.096 0.000 1.075 326 I CA 1.480 62.856 61.300 0.126 0.000 1.334 326 I CB -0.541 37.431 38.000 -0.047 0.000 1.040 326 I HN 0.258 nan 8.210 nan 0.000 0.405 327 E N 1.024 121.213 120.200 -0.017 0.000 2.136 327 E HA -0.290 4.046 4.350 -0.023 0.000 0.208 327 E C 2.187 178.817 176.600 0.049 0.000 1.035 327 E CA 2.002 58.419 56.400 0.029 0.000 0.838 327 E CB -0.357 29.408 29.700 0.109 0.000 0.748 327 E HN 0.555 nan 8.360 nan 0.000 0.459 328 A N -1.416 121.422 122.820 0.029 0.000 2.016 328 A HA 0.191 4.497 4.320 -0.023 0.000 0.217 328 A C 1.877 179.401 177.584 -0.099 0.000 1.162 328 A CA 1.893 53.920 52.037 -0.016 0.000 0.662 328 A CB -0.051 18.939 19.000 -0.016 0.000 0.812 328 A HN 0.389 nan 8.150 nan 0.000 0.450 329 G N -0.527 108.164 108.800 -0.181 0.000 2.231 329 G HA2 -0.167 3.779 3.960 -0.023 0.000 0.206 329 G HA3 -0.167 3.779 3.960 -0.023 0.000 0.206 329 G C -0.355 174.043 174.900 -0.836 0.000 0.996 329 G CA 0.103 44.861 45.100 -0.570 0.000 0.645 329 G HN 0.580 nan 8.290 nan 0.000 0.498 330 D N 1.519 121.684 120.400 -0.393 0.000 2.483 330 D HA 0.335 4.961 4.640 -0.023 0.000 0.220 330 D C 0.134 176.369 176.300 -0.109 0.000 1.173 330 D CA -0.158 53.672 54.000 -0.283 0.000 0.964 330 D CB -0.347 40.370 40.800 -0.138 0.000 1.046 330 D HN 0.342 nan 8.370 nan 0.000 0.517 331 F N 1.778 121.697 119.950 -0.050 0.000 2.504 331 F HA 0.177 4.690 4.527 -0.024 0.000 0.369 331 F C -1.473 174.285 175.800 -0.070 0.000 1.082 331 F CA -2.225 55.744 58.000 -0.051 0.000 1.216 331 F CB 0.352 39.327 39.000 -0.043 0.000 1.108 331 F HN -0.045 nan 8.300 nan 0.000 0.554 332 P HA 0.038 nan 4.420 nan 0.000 0.266 332 P C -1.007 176.222 177.300 -0.119 0.000 1.195 332 P CA 0.234 63.304 63.100 -0.050 0.000 0.768 332 P CB 0.583 32.315 31.700 0.053 0.000 0.838 333 E N 1.478 121.453 120.200 -0.376 0.000 2.288 333 E HA 0.486 4.822 4.350 -0.023 0.000 0.268 333 E C -1.199 175.047 176.600 -0.590 0.000 0.885 333 E CA -0.563 55.672 56.400 -0.275 0.000 0.767 333 E CB 1.514 31.140 29.700 -0.125 0.000 1.220 333 E HN 0.370 nan 8.360 nan 0.000 0.427 334 Y N 0.205 120.508 120.300 0.006 0.000 2.504 334 Y HA 0.258 4.796 4.550 -0.020 0.000 0.344 334 Y C -0.386 175.510 175.900 -0.007 0.000 1.023 334 Y CA -0.872 57.227 58.100 -0.001 0.000 1.020 334 Y CB 2.062 40.521 38.460 -0.001 0.000 1.282 334 Y HN 0.422 nan 8.280 nan 0.000 0.454 335 E N 2.567 122.851 120.200 0.140 0.000 2.156 335 E HA 0.426 4.762 4.350 -0.023 0.000 0.279 335 E C -1.585 175.049 176.600 0.058 0.000 0.965 335 E CA -1.008 55.430 56.400 0.063 0.000 0.789 335 E CB 1.170 30.884 29.700 0.024 0.000 1.098 335 E HN 0.563 nan 8.360 nan 0.000 0.397 336 L N 4.321 125.554 121.223 0.016 0.000 2.290 336 L HA 0.566 4.892 4.340 -0.023 0.000 0.284 336 L C -0.283 176.535 176.870 -0.087 0.000 1.078 336 L CA 0.266 55.106 54.840 -0.001 0.000 0.815 336 L CB 1.073 43.130 42.059 -0.002 0.000 1.162 336 L HN 0.512 nan 8.230 nan 0.000 0.435 337 G N 4.779 113.569 108.800 -0.016 0.000 2.542 337 G HA2 0.536 4.481 3.960 -0.023 0.000 0.311 337 G HA3 0.536 4.481 3.960 -0.023 0.000 0.311 337 G C -1.387 173.617 174.900 0.174 0.000 1.298 337 G CA -0.541 44.535 45.100 -0.040 0.000 0.973 337 G HN 0.500 nan 8.290 nan 0.000 0.487 338 F N 0.218 120.171 119.950 0.005 0.000 2.450 338 F HA 0.386 4.899 4.527 -0.024 0.000 0.332 338 F C 0.626 176.428 175.800 0.004 0.000 1.093 338 F CA -1.001 56.999 58.000 0.000 0.000 1.003 338 F CB 2.184 41.182 39.000 -0.003 0.000 1.151 338 F HN 0.106 nan 8.300 nan 0.000 0.474 339 Q N 3.908 123.819 119.800 0.185 0.000 2.303 339 Q HA 0.471 4.797 4.340 -0.023 0.000 0.257 339 Q C -1.060 174.987 176.000 0.078 0.000 0.941 339 Q CA -0.489 55.378 55.803 0.106 0.000 0.931 339 Q CB 2.125 30.898 28.738 0.059 0.000 1.215 339 Q HN 0.525 nan 8.270 nan 0.000 0.437 340 L N 4.189 125.464 121.223 0.086 0.000 2.322 340 L HA 0.597 4.923 4.340 -0.023 0.000 0.281 340 L C -0.541 176.360 176.870 0.052 0.000 1.014 340 L CA -0.640 54.234 54.840 0.057 0.000 0.815 340 L CB 1.273 43.382 42.059 0.083 0.000 1.247 340 L HN 0.514 nan 8.230 nan 0.000 0.421 341 I N 3.640 124.225 120.570 0.026 0.000 2.468 341 I HA 0.357 4.513 4.170 -0.023 0.000 0.285 341 I C -2.076 174.053 176.117 0.020 0.000 1.039 341 I CA -1.684 59.647 61.300 0.053 0.000 1.074 341 I CB 1.984 40.024 38.000 0.067 0.000 1.228 341 I HN 0.380 nan 8.210 nan 0.000 0.436 342 P HA 0.029 nan 4.420 nan 0.000 0.268 342 P C 0.761 178.059 177.300 -0.003 0.000 1.208 342 P CA -0.190 62.913 63.100 0.005 0.000 0.777 342 P CB 0.793 32.502 31.700 0.015 0.000 0.875 343 E N 1.956 122.146 120.200 -0.017 0.000 2.097 343 E HA -0.277 4.058 4.350 -0.023 0.000 0.196 343 E C 1.452 178.053 176.600 0.002 0.000 1.000 343 E CA 1.397 57.787 56.400 -0.017 0.000 0.804 343 E CB -0.069 29.634 29.700 0.004 0.000 0.740 343 E HN 0.594 nan 8.360 nan 0.000 0.454 344 E N 0.123 120.339 120.200 0.027 0.000 2.418 344 E HA -0.184 4.152 4.350 -0.023 0.000 0.197 344 E C 0.439 177.065 176.600 0.044 0.000 1.026 344 E CA 0.993 57.424 56.400 0.051 0.000 0.862 344 E CB -0.004 29.728 29.700 0.053 0.000 0.799 344 E HN 0.295 nan 8.360 nan 0.000 0.518 345 D N 1.516 121.928 120.400 0.020 0.000 2.340 345 D HA -0.049 4.577 4.640 -0.023 0.000 0.220 345 D C 1.364 177.675 176.300 0.018 0.000 1.039 345 D CA 0.164 54.173 54.000 0.015 0.000 0.866 345 D CB 0.002 40.821 40.800 0.032 0.000 0.913 345 D HN 0.452 nan 8.370 nan 0.000 0.523 346 E N -0.254 119.881 120.200 -0.108 0.000 2.233 346 E HA -0.210 4.126 4.350 -0.023 0.000 0.199 346 E C 0.428 176.742 176.600 -0.476 0.000 1.004 346 E CA 1.089 57.259 56.400 -0.384 0.000 0.819 346 E CB 0.019 29.251 29.700 -0.781 0.000 0.738 346 E HN 0.297 nan 8.360 nan 0.000 0.478 347 F N -0.946 119.057 119.950 0.088 0.000 2.688 347 F HA 0.297 4.810 4.527 -0.023 0.000 0.310 347 F C 0.927 176.723 175.800 -0.007 0.000 1.098 347 F CA -0.404 57.630 58.000 0.057 0.000 1.228 347 F CB 0.664 39.686 39.000 0.036 0.000 1.042 347 F HN -0.239 nan 8.300 nan 0.000 0.557 348 K N 0.588 121.000 120.400 0.020 0.000 2.589 348 K HA 0.170 4.476 4.320 -0.023 0.000 0.204 348 K C -0.639 175.691 176.600 -0.450 0.000 1.029 348 K CA 0.279 56.435 56.287 -0.218 0.000 1.177 348 K CB -0.070 32.225 32.500 -0.341 0.000 0.902 348 K HN 0.135 nan 8.250 nan 0.000 0.501 349 F N -0.754 119.099 119.950 -0.162 0.000 2.579 349 F HA 0.151 4.667 4.527 -0.018 0.000 0.324 349 F C 1.118 176.756 175.800 -0.271 0.000 1.058 349 F CA -1.069 56.731 58.000 -0.334 0.000 0.944 349 F CB 1.411 39.950 39.000 -0.767 0.000 1.245 349 F HN -0.158 nan 8.300 nan 0.000 0.477 350 D N 0.886 121.287 120.400 0.001 0.000 2.351 350 D HA -0.060 4.566 4.640 -0.023 0.000 0.216 350 D C -0.409 175.995 176.300 0.173 0.000 0.968 350 D CA 1.408 55.482 54.000 0.124 0.000 0.899 350 D CB -0.182 40.787 40.800 0.281 0.000 0.907 350 D HN 0.258 nan 8.370 nan 0.000 0.514 351 F N -1.973 118.076 119.950 0.166 0.000 2.711 351 F HA 0.414 4.931 4.527 -0.017 0.000 0.313 351 F C -0.803 175.019 175.800 0.037 0.000 1.141 351 F CA -1.688 56.338 58.000 0.043 0.000 0.941 351 F CB 0.766 39.724 39.000 -0.070 0.000 1.349 351 F HN -0.432 nan 8.300 nan 0.000 0.464 352 D N 1.831 122.381 120.400 0.250 0.000 2.295 352 D HA 0.221 4.847 4.640 -0.023 0.000 0.248 352 D C 1.051 177.433 176.300 0.137 0.000 1.154 352 D CA -0.052 54.041 54.000 0.154 0.000 0.857 352 D CB 1.346 42.268 40.800 0.204 0.000 1.117 352 D HN 0.745 nan 8.370 nan 0.000 0.468 353 L N 3.400 124.656 121.223 0.055 0.000 2.187 353 L HA -0.160 4.166 4.340 -0.023 0.000 0.213 353 L C 1.742 178.614 176.870 0.003 0.000 1.100 353 L CA 0.870 55.719 54.840 0.013 0.000 0.765 353 L CB -0.074 41.929 42.059 -0.093 0.000 0.904 353 L HN 0.505 nan 8.230 nan 0.000 0.437 354 L N -0.893 120.359 121.223 0.048 0.000 2.629 354 L HA 0.089 4.415 4.340 -0.023 0.000 0.230 354 L C 0.183 177.065 176.870 0.019 0.000 1.151 354 L CA -0.214 54.693 54.840 0.112 0.000 0.924 354 L CB -0.329 41.895 42.059 0.277 0.000 1.137 354 L HN 0.061 nan 8.230 nan 0.000 0.457 355 D N 1.712 121.868 120.400 -0.408 0.000 2.373 355 D HA 0.173 4.799 4.640 -0.023 0.000 0.227 355 D C -1.705 174.358 176.300 -0.395 0.000 1.091 355 D CA -2.292 51.162 54.000 -0.910 0.000 0.840 355 D CB 1.727 41.640 40.800 -1.479 0.000 1.060 355 D HN -0.108 nan 8.370 nan 0.000 0.502 356 P HA 0.029 nan 4.420 nan 0.000 0.253 356 P C 0.639 177.851 177.300 -0.148 0.000 1.260 356 P CA 0.359 63.381 63.100 -0.130 0.000 0.800 356 P CB -0.026 31.647 31.700 -0.046 0.000 1.162 357 T N -4.077 110.356 114.554 -0.201 0.000 3.105 357 T HA 0.204 4.540 4.350 -0.023 0.000 0.253 357 T C 0.606 175.154 174.700 -0.252 0.000 1.047 357 T CA -0.246 61.745 62.100 -0.182 0.000 0.944 357 T CB -0.101 68.679 68.868 -0.148 0.000 1.016 357 T HN -0.104 nan 8.240 nan 0.000 0.544 358 K N 2.011 122.201 120.400 -0.350 0.000 2.324 358 K HA 0.569 4.875 4.320 -0.023 0.000 0.253 358 K C -0.591 175.800 176.600 -0.347 0.000 0.932 358 K CA -0.864 55.120 56.287 -0.506 0.000 0.799 358 K CB 2.652 34.569 32.500 -0.973 0.000 1.154 358 K HN 0.294 nan 8.250 nan 0.000 0.425 359 L N -0.327 120.801 121.223 -0.158 0.000 2.360 359 L HA 0.587 4.913 4.340 -0.023 0.000 0.271 359 L C -0.094 176.631 176.870 -0.242 0.000 1.057 359 L CA -0.451 54.286 54.840 -0.171 0.000 0.803 359 L CB 0.437 42.439 42.059 -0.095 0.000 1.207 359 L HN 0.475 nan 8.230 nan 0.000 0.445 360 I N 3.093 123.608 120.570 -0.091 0.000 2.363 360 I HA 0.264 4.420 4.170 -0.023 0.000 0.292 360 I C -1.893 174.257 176.117 0.055 0.000 1.075 360 I CA -1.549 59.784 61.300 0.056 0.000 1.333 360 I CB 0.604 38.608 38.000 0.007 0.000 1.415 360 I HN 0.502 nan 8.210 nan 0.000 0.502 361 P HA -0.016 nan 4.420 nan 0.000 0.262 361 P C 0.475 177.830 177.300 0.091 0.000 1.182 361 P CA 0.075 63.223 63.100 0.079 0.000 0.761 361 P CB 0.464 32.235 31.700 0.119 0.000 0.795 362 E N 3.159 123.396 120.200 0.062 0.000 2.160 362 E HA -0.221 4.115 4.350 -0.023 0.000 0.195 362 E C 1.386 178.028 176.600 0.069 0.000 0.991 362 E CA 1.134 57.571 56.400 0.061 0.000 0.810 362 E CB -0.070 29.657 29.700 0.045 0.000 0.742 362 E HN 0.636 nan 8.360 nan 0.000 0.466 363 E N 1.109 121.349 120.200 0.068 0.000 2.347 363 E HA -0.108 4.228 4.350 -0.023 0.000 0.196 363 E C 2.088 178.739 176.600 0.085 0.000 1.008 363 E CA 0.511 56.949 56.400 0.064 0.000 0.852 363 E CB -0.282 29.449 29.700 0.052 0.000 0.783 363 E HN 0.325 nan 8.360 nan 0.000 0.505 364 L N 0.507 121.805 121.223 0.125 0.000 2.130 364 L HA 0.052 4.378 4.340 -0.023 0.000 0.200 364 L C 0.693 177.665 176.870 0.170 0.000 1.075 364 L CA 0.534 55.474 54.840 0.167 0.000 0.768 364 L CB 0.370 42.599 42.059 0.283 0.000 0.933 364 L HN -0.121 nan 8.230 nan 0.000 0.451 365 V N 1.114 121.131 119.914 0.171 0.000 2.325 365 V HA 0.318 4.424 4.120 -0.023 0.000 0.280 365 V C -2.333 173.818 176.094 0.095 0.000 1.016 365 V CA -1.717 60.666 62.300 0.138 0.000 0.818 365 V CB 0.814 32.727 31.823 0.149 0.000 1.019 365 V HN 0.010 nan 8.190 nan 0.000 0.434 366 P HA 0.155 nan 4.420 nan 0.000 0.272 366 P C -0.299 177.039 177.300 0.063 0.000 1.223 366 P CA -0.031 63.106 63.100 0.061 0.000 0.784 366 P CB 1.291 33.021 31.700 0.050 0.000 0.923 367 V N 3.362 123.309 119.914 0.055 0.000 2.408 367 V HA 0.095 4.201 4.120 -0.023 0.000 0.267 367 V C 0.815 176.935 176.094 0.043 0.000 1.047 367 V CA 0.082 62.418 62.300 0.060 0.000 0.937 367 V CB 0.058 31.912 31.823 0.051 0.000 0.999 367 V HN 0.495 nan 8.190 nan 0.000 0.472 368 Q N 4.298 124.127 119.800 0.048 0.000 2.314 368 Q HA 0.320 4.646 4.340 -0.023 0.000 0.257 368 Q C 0.123 176.092 176.000 -0.051 0.000 0.975 368 Q CA -0.582 55.226 55.803 0.007 0.000 0.933 368 Q CB 0.682 29.431 28.738 0.018 0.000 1.195 368 Q HN 0.737 nan 8.270 nan 0.000 0.426 369 R N 1.320 121.790 120.500 -0.050 0.000 2.504 369 R HA -0.018 4.308 4.340 -0.023 0.000 0.291 369 R C -0.071 176.142 176.300 -0.144 0.000 0.974 369 R CA 0.006 56.059 56.100 -0.078 0.000 1.077 369 R CB 0.144 30.416 30.300 -0.047 0.000 0.926 369 R HN 0.394 nan 8.270 nan 0.000 0.407 370 V N 1.026 120.811 119.914 -0.214 0.000 3.305 370 V HA 0.397 4.503 4.120 -0.023 0.000 0.247 370 V C 0.632 176.599 176.094 -0.212 0.000 1.426 370 V CA 1.039 63.150 62.300 -0.315 0.000 1.162 370 V CB 1.103 32.483 31.823 -0.739 0.000 0.961 370 V HN 1.021 nan 8.190 nan 0.000 0.449 371 G N -0.336 108.373 108.800 -0.152 0.000 2.608 371 G HA2 0.541 4.487 3.960 -0.023 0.000 0.291 371 G HA3 0.541 4.487 3.960 -0.023 0.000 0.291 371 G C -1.835 173.046 174.900 -0.032 0.000 1.425 371 G CA -0.517 44.536 45.100 -0.079 0.000 0.787 371 G HN -0.003 nan 8.290 nan 0.000 0.484 372 K N -0.025 120.371 120.400 -0.007 0.000 2.345 372 K HA 0.680 4.986 4.320 -0.023 0.000 0.255 372 K C -0.758 175.866 176.600 0.040 0.000 0.934 372 K CA -0.746 55.554 56.287 0.021 0.000 0.801 372 K CB 1.919 34.425 32.500 0.011 0.000 1.137 372 K HN 0.560 nan 8.250 nan 0.000 0.424 373 M N 4.725 124.375 119.600 0.083 0.000 2.311 373 M HA 0.413 4.878 4.480 -0.023 0.000 0.325 373 M C -1.693 174.680 176.300 0.122 0.000 1.061 373 M CA -0.744 54.614 55.300 0.097 0.000 0.957 373 M CB 1.605 34.274 32.600 0.114 0.000 1.646 373 M HN 0.322 nan 8.290 nan 0.000 0.434 374 V N 5.411 125.367 119.914 0.070 0.000 2.531 374 V HA 0.459 4.565 4.120 -0.023 0.000 0.301 374 V C -0.919 175.172 176.094 -0.005 0.000 1.034 374 V CA -0.861 61.471 62.300 0.055 0.000 0.865 374 V CB 1.555 33.398 31.823 0.033 0.000 0.995 374 V HN 0.690 nan 8.190 nan 0.000 0.424 375 L N 5.621 126.855 121.223 0.018 0.000 2.255 375 L HA 0.477 4.803 4.340 -0.023 0.000 0.289 375 L C 0.776 177.489 176.870 -0.262 0.000 1.046 375 L CA 0.210 55.014 54.840 -0.061 0.000 0.816 375 L CB 0.840 42.926 42.059 0.045 0.000 1.197 375 L HN 0.890 nan 8.230 nan 0.000 0.427 376 N N 2.104 120.516 118.700 -0.479 0.000 2.160 376 N HA 0.123 4.849 4.740 -0.023 0.000 0.226 376 N C 0.107 175.231 175.510 -0.644 0.000 1.256 376 N CA -0.287 52.129 53.050 -1.057 0.000 0.890 376 N CB 0.661 38.360 38.487 -1.313 0.000 1.116 376 N HN 0.442 nan 8.380 nan 0.000 0.517 377 R N 0.495 120.775 120.500 -0.367 0.000 2.512 377 R HA 0.296 4.622 4.340 -0.023 0.000 0.291 377 R C -1.295 174.834 176.300 -0.286 0.000 1.097 377 R CA -0.527 55.403 56.100 -0.284 0.000 0.940 377 R CB 0.826 30.997 30.300 -0.215 0.000 1.198 377 R HN 0.006 nan 8.270 nan 0.000 0.429 378 N N 4.297 122.737 118.700 -0.434 0.000 2.453 378 N HA 0.178 4.904 4.740 -0.023 0.000 0.253 378 N C -2.098 173.215 175.510 -0.329 0.000 1.252 378 N CA -0.808 51.882 53.050 -0.601 0.000 0.917 378 N CB 0.555 38.087 38.487 -1.592 0.000 1.117 378 N HN 0.443 nan 8.380 nan 0.000 0.442 379 P HA 0.095 nan 4.420 nan 0.000 0.272 379 P C -0.140 177.230 177.300 0.117 0.000 1.254 379 P CA -0.097 63.017 63.100 0.023 0.000 0.795 379 P CB 1.094 32.851 31.700 0.095 0.000 1.022 380 D N -1.359 119.113 120.400 0.119 0.000 2.262 380 D HA 0.001 4.627 4.640 -0.023 0.000 0.212 380 D C 0.593 177.019 176.300 0.209 0.000 0.964 380 D CA 1.097 55.193 54.000 0.160 0.000 0.875 380 D CB 0.257 41.114 40.800 0.096 0.000 0.996 380 D HN 0.390 nan 8.370 nan 0.000 0.497 381 N N -0.287 118.525 118.700 0.187 0.000 2.295 381 N HA 0.027 4.753 4.740 -0.023 0.000 0.293 381 N C -0.118 175.543 175.510 0.252 0.000 1.040 381 N CA -0.396 52.786 53.050 0.220 0.000 0.840 381 N CB 1.946 40.541 38.487 0.180 0.000 1.468 381 N HN -0.188 nan 8.380 nan 0.000 0.478 382 F N 4.081 124.135 119.950 0.173 0.000 2.031 382 F HA -0.099 4.412 4.527 -0.026 0.000 0.295 382 F C 1.868 177.763 175.800 0.158 0.000 1.133 382 F CA 1.388 59.487 58.000 0.164 0.000 1.188 382 F CB -0.274 38.805 39.000 0.131 0.000 0.974 382 F HN 0.621 nan 8.300 nan 0.000 0.473 383 F N 1.142 121.289 119.950 0.328 0.000 2.043 383 F HA -0.287 4.227 4.527 -0.022 0.000 0.297 383 F C 2.366 178.189 175.800 0.037 0.000 1.118 383 F CA 2.204 60.304 58.000 0.167 0.000 1.202 383 F CB -1.068 38.024 39.000 0.153 0.000 0.965 383 F HN 0.037 nan 8.300 nan 0.000 0.482 384 A N -0.820 122.158 122.820 0.263 0.000 1.978 384 A HA -0.211 4.095 4.320 -0.023 0.000 0.220 384 A C 2.086 179.620 177.584 -0.083 0.000 1.170 384 A CA 2.208 54.301 52.037 0.093 0.000 0.636 384 A CB -0.677 18.419 19.000 0.161 0.000 0.810 384 A HN 0.653 nan 8.150 nan 0.000 0.448 385 E N -1.925 118.223 120.200 -0.088 0.000 2.228 385 E HA -0.043 4.293 4.350 -0.023 0.000 0.197 385 E C 1.924 178.411 176.600 -0.189 0.000 0.909 385 E CA 0.363 56.697 56.400 -0.110 0.000 0.911 385 E CB -0.052 29.618 29.700 -0.050 0.000 0.887 385 E HN 0.556 nan 8.360 nan 0.000 0.481 386 N N 1.245 119.751 118.700 -0.325 0.000 2.258 386 N HA -0.150 4.576 4.740 -0.023 0.000 0.183 386 N C 1.757 177.046 175.510 -0.368 0.000 1.029 386 N CA 1.306 54.097 53.050 -0.431 0.000 0.857 386 N CB 0.127 38.032 38.487 -0.970 0.000 1.008 386 N HN -0.067 nan 8.380 nan 0.000 0.433 387 E N 0.729 120.663 120.200 -0.442 0.000 2.150 387 E HA -0.065 4.270 4.350 -0.023 0.000 0.193 387 E C 1.667 178.056 176.600 -0.351 0.000 0.985 387 E CA 1.365 57.572 56.400 -0.321 0.000 0.814 387 E CB -0.108 29.407 29.700 -0.310 0.000 0.752 387 E HN 0.486 nan 8.360 nan 0.000 0.466 388 Q N -0.339 119.203 119.800 -0.430 0.000 2.424 388 Q HA 0.255 4.581 4.340 -0.023 0.000 0.204 388 Q C 0.191 176.087 176.000 -0.173 0.000 0.933 388 Q CA 0.233 55.844 55.803 -0.320 0.000 0.929 388 Q CB 0.408 28.940 28.738 -0.344 0.000 1.037 388 Q HN 0.233 nan 8.270 nan 0.000 0.511 389 A N 1.117 123.850 122.820 -0.144 0.000 2.520 389 A HA 0.414 4.720 4.320 -0.023 0.000 0.235 389 A C -0.130 177.392 177.584 -0.103 0.000 1.065 389 A CA 0.372 52.324 52.037 -0.142 0.000 0.764 389 A CB 0.205 19.154 19.000 -0.084 0.000 1.002 389 A HN 0.275 nan 8.150 nan 0.000 0.502 390 A N 1.807 124.505 122.820 -0.204 0.000 2.332 390 A HA 0.687 4.993 4.320 -0.023 0.000 0.300 390 A C -0.821 176.687 177.584 -0.126 0.000 1.153 390 A CA -0.423 51.578 52.037 -0.060 0.000 0.764 390 A CB 0.395 19.396 19.000 0.000 0.000 1.174 390 A HN 0.648 nan 8.150 nan 0.000 0.467 391 F N 1.268 121.289 119.950 0.119 0.000 2.436 391 F HA 0.573 5.089 4.527 -0.018 0.000 0.340 391 F C 0.344 176.232 175.800 0.147 0.000 1.113 391 F CA -0.038 58.039 58.000 0.129 0.000 1.022 391 F CB 1.811 40.849 39.000 0.063 0.000 1.128 391 F HN 0.763 nan 8.300 nan 0.000 0.466 392 H N 4.215 123.280 119.070 -0.007 0.000 2.966 392 H HA 0.302 4.847 4.556 -0.019 0.000 0.347 392 H C -2.287 172.767 175.328 -0.457 0.000 1.048 392 H CA -1.872 53.944 56.048 -0.386 0.000 1.295 392 H CB 2.598 32.038 29.762 -0.536 0.000 1.744 392 H HN 0.207 nan 8.280 nan 0.000 0.513 393 P HA -0.023 nan 4.420 nan 0.000 0.226 393 P C 1.194 178.325 177.300 -0.282 0.000 1.153 393 P CA 1.221 63.994 63.100 -0.544 0.000 0.777 393 P CB 0.122 31.447 31.700 -0.624 0.000 0.794 394 G N -1.125 107.432 108.800 -0.405 0.000 2.776 394 G HA2 -0.148 3.798 3.960 -0.023 0.000 0.209 394 G HA3 -0.148 3.798 3.960 -0.023 0.000 0.209 394 G C 0.341 175.441 174.900 0.334 0.000 1.145 394 G CA 0.004 45.196 45.100 0.153 0.000 0.791 394 G HN 0.439 nan 8.290 nan 0.000 0.530 395 H N 0.728 119.937 119.070 0.231 0.000 2.882 395 H HA 0.364 4.909 4.556 -0.019 0.000 0.258 395 H C 0.708 176.074 175.328 0.064 0.000 1.579 395 H CA -0.819 55.300 56.048 0.117 0.000 1.340 395 H CB 0.119 29.935 29.762 0.089 0.000 1.645 395 H HN 0.350 nan 8.280 nan 0.000 0.541 396 I N -0.590 120.070 120.570 0.150 0.000 3.573 396 I HA 0.726 4.882 4.170 -0.023 0.000 0.285 396 I C -0.239 175.887 176.117 0.014 0.000 1.203 396 I CA -1.374 59.956 61.300 0.051 0.000 1.033 396 I CB 1.828 39.803 38.000 -0.042 0.000 1.348 396 I HN 0.127 nan 8.210 nan 0.000 0.525 397 V N -3.307 116.644 119.914 0.062 0.000 3.159 397 V HA 0.594 4.700 4.120 -0.023 0.000 0.308 397 V C -2.881 173.360 176.094 0.245 0.000 1.190 397 V CA -2.354 60.021 62.300 0.125 0.000 1.037 397 V CB 0.857 32.726 31.823 0.076 0.000 1.060 397 V HN 0.623 nan 8.190 nan 0.000 0.437 398 P HA 0.319 nan 4.420 nan 0.000 0.258 398 P C 0.930 178.249 177.300 0.031 0.000 1.172 398 P CA 2.017 65.203 63.100 0.144 0.000 0.762 398 P CB 0.319 32.078 31.700 0.098 0.000 0.764 399 G N 2.044 110.818 108.800 -0.043 0.000 2.253 399 G HA2 -0.153 3.792 3.960 -0.023 0.000 0.209 399 G HA3 -0.153 3.792 3.960 -0.023 0.000 0.209 399 G C -0.229 174.635 174.900 -0.061 0.000 0.997 399 G CA -0.439 44.634 45.100 -0.046 0.000 0.640 399 G HN 0.451 nan 8.290 nan 0.000 0.496 400 L N 0.200 121.401 121.223 -0.036 0.000 2.303 400 L HA 0.944 5.270 4.340 -0.023 0.000 0.266 400 L C -0.306 176.496 176.870 -0.113 0.000 1.011 400 L CA -1.039 53.750 54.840 -0.086 0.000 0.818 400 L CB 1.941 43.957 42.059 -0.072 0.000 1.326 400 L HN 0.110 nan 8.230 nan 0.000 0.435 401 D N -0.860 119.401 120.400 -0.231 0.000 2.692 401 D HA 0.435 5.061 4.640 -0.023 0.000 0.290 401 D C -1.305 174.755 176.300 -0.399 0.000 1.281 401 D CA -0.370 53.415 54.000 -0.359 0.000 0.804 401 D CB 1.755 42.464 40.800 -0.150 0.000 1.331 401 D HN 0.134 nan 8.370 nan 0.000 0.432 402 F N -0.187 119.821 119.950 0.096 0.000 2.362 402 F HA 0.627 5.142 4.527 -0.021 0.000 0.340 402 F C 1.376 177.203 175.800 0.045 0.000 1.088 402 F CA -0.344 57.687 58.000 0.051 0.000 1.096 402 F CB 1.017 40.052 39.000 0.059 0.000 1.486 402 F HN 0.224 nan 8.300 nan 0.000 0.500 403 T N -3.339 111.378 114.554 0.272 0.000 2.838 403 T HA 0.308 4.644 4.350 -0.023 0.000 0.292 403 T C -0.182 174.609 174.700 0.152 0.000 1.113 403 T CA -0.996 61.204 62.100 0.167 0.000 1.008 403 T CB 1.253 70.180 68.868 0.099 0.000 1.259 403 T HN 0.349 nan 8.240 nan 0.000 0.520 404 N N 1.299 120.075 118.700 0.126 0.000 2.501 404 N HA 0.039 4.765 4.740 -0.023 0.000 0.195 404 N C 0.096 175.670 175.510 0.107 0.000 1.213 404 N CA 0.141 53.254 53.050 0.105 0.000 0.864 404 N CB -0.478 38.067 38.487 0.096 0.000 0.999 404 N HN 0.704 nan 8.380 nan 0.000 0.454 405 D N 2.172 122.644 120.400 0.119 0.000 2.570 405 D HA -0.078 4.548 4.640 -0.023 0.000 0.243 405 D C -1.413 174.951 176.300 0.106 0.000 1.171 405 D CA -0.943 53.142 54.000 0.141 0.000 0.879 405 D CB 1.150 42.008 40.800 0.097 0.000 1.143 405 D HN 0.166 nan 8.370 nan 0.000 0.511 406 P HA -0.086 nan 4.420 nan 0.000 0.237 406 P C 1.457 178.788 177.300 0.051 0.000 1.178 406 P CA 0.034 63.167 63.100 0.055 0.000 0.766 406 P CB 0.425 32.135 31.700 0.015 0.000 0.876 407 L N -0.056 121.211 121.223 0.072 0.000 2.102 407 L HA 0.021 4.347 4.340 -0.023 0.000 0.202 407 L C 2.330 179.214 176.870 0.023 0.000 1.076 407 L CA 1.248 56.115 54.840 0.046 0.000 0.761 407 L CB -1.529 40.557 42.059 0.046 0.000 0.921 407 L HN -0.163 nan 8.230 nan 0.000 0.444 408 L N -0.634 120.594 121.223 0.009 0.000 2.127 408 L HA -0.201 4.125 4.340 -0.023 0.000 0.211 408 L C 2.382 179.206 176.870 -0.076 0.000 1.089 408 L CA 1.701 56.519 54.840 -0.037 0.000 0.757 408 L CB -0.775 41.269 42.059 -0.025 0.000 0.899 408 L HN 0.371 nan 8.230 nan 0.000 0.434 409 Q N -0.147 119.629 119.800 -0.041 0.000 2.050 409 Q HA -0.116 4.210 4.340 -0.023 0.000 0.202 409 Q C 2.144 178.129 176.000 -0.024 0.000 0.980 409 Q CA 1.732 57.500 55.803 -0.058 0.000 0.840 409 Q CB -0.808 27.919 28.738 -0.019 0.000 0.898 409 Q HN 0.675 nan 8.270 nan 0.000 0.424 410 G N 0.715 109.522 108.800 0.011 0.000 2.402 410 G HA2 -0.253 3.693 3.960 -0.023 0.000 0.216 410 G HA3 -0.253 3.693 3.960 -0.023 0.000 0.216 410 G C 1.537 176.514 174.900 0.128 0.000 1.162 410 G CA 0.466 45.597 45.100 0.051 0.000 0.777 410 G HN 0.245 nan 8.290 nan 0.000 0.539 411 R N -0.252 120.307 120.500 0.100 0.000 2.140 411 R HA -0.079 4.247 4.340 -0.023 0.000 0.250 411 R C 2.538 178.958 176.300 0.200 0.000 1.150 411 R CA 1.240 57.449 56.100 0.182 0.000 0.966 411 R CB -0.467 29.876 30.300 0.071 0.000 0.869 411 R HN 0.355 nan 8.270 nan 0.000 0.445 412 L N -0.547 120.704 121.223 0.047 0.000 2.265 412 L HA -0.197 4.129 4.340 -0.023 0.000 0.215 412 L C 2.131 179.169 176.870 0.280 0.000 1.117 412 L CA 0.960 55.836 54.840 0.059 0.000 0.782 412 L CB -0.344 41.603 42.059 -0.186 0.000 0.914 412 L HN 0.221 nan 8.230 nan 0.000 0.441 413 F N -0.411 119.610 119.950 0.118 0.000 2.220 413 F HA -0.101 4.407 4.527 -0.032 0.000 0.290 413 F C 2.727 178.590 175.800 0.104 0.000 1.080 413 F CA 1.313 59.358 58.000 0.076 0.000 1.318 413 F CB -0.157 38.860 39.000 0.028 0.000 1.063 413 F HN -0.116 nan 8.300 nan 0.000 0.498 414 S N -0.479 115.338 115.700 0.196 0.000 2.356 414 S HA -0.232 4.224 4.470 -0.023 0.000 0.223 414 S C 1.998 176.551 174.600 -0.078 0.000 1.032 414 S CA 1.587 59.791 58.200 0.006 0.000 1.005 414 S CB -0.827 62.407 63.200 0.056 0.000 0.867 414 S HN 0.548 nan 8.310 nan 0.000 0.449 415 Y N 1.200 121.599 120.300 0.164 0.000 2.497 415 Y HA -0.026 4.500 4.550 -0.041 0.000 0.292 415 Y C 2.793 178.539 175.900 -0.256 0.000 1.137 415 Y CA 1.119 59.392 58.100 0.290 0.000 1.285 415 Y CB -0.403 38.968 38.460 1.518 0.000 0.991 415 Y HN 0.275 nan 8.280 nan 0.000 0.556 416 T N -0.842 113.479 114.554 -0.388 0.000 2.866 416 T HA -0.135 4.201 4.350 -0.023 0.000 0.250 416 T C 1.464 175.968 174.700 -0.327 0.000 1.033 416 T CA 1.388 63.242 62.100 -0.409 0.000 1.145 416 T CB -0.283 68.337 68.868 -0.413 0.000 0.866 416 T HN 0.356 nan 8.240 nan 0.000 0.434 417 D N 0.438 120.583 120.400 -0.425 0.000 2.144 417 D HA -0.102 4.524 4.640 -0.023 0.000 0.199 417 D C 2.159 178.305 176.300 -0.256 0.000 0.984 417 D CA 1.440 55.205 54.000 -0.391 0.000 0.834 417 D CB -0.270 40.130 40.800 -0.666 0.000 0.955 417 D HN 0.244 nan 8.370 nan 0.000 0.465 418 T N -1.258 113.143 114.554 -0.254 0.000 2.904 418 T HA -0.099 4.236 4.350 -0.023 0.000 0.267 418 T C 1.658 176.223 174.700 -0.224 0.000 1.059 418 T CA 0.811 62.790 62.100 -0.202 0.000 1.137 418 T CB -0.188 68.560 68.868 -0.200 0.000 0.879 418 T HN 0.034 nan 8.240 nan 0.000 0.467 419 Q N 1.068 120.664 119.800 -0.338 0.000 2.112 419 Q HA -0.073 4.253 4.340 -0.023 0.000 0.206 419 Q C 2.177 178.005 176.000 -0.286 0.000 0.987 419 Q CA 1.137 56.639 55.803 -0.501 0.000 0.858 419 Q CB -0.688 27.324 28.738 -1.211 0.000 0.905 419 Q HN 0.460 nan 8.270 nan 0.000 0.420 420 I N 0.315 120.785 120.570 -0.166 0.000 2.264 420 I HA -0.239 3.917 4.170 -0.023 0.000 0.248 420 I C 2.212 178.317 176.117 -0.019 0.000 1.111 420 I CA 1.822 63.101 61.300 -0.035 0.000 1.382 420 I CB -1.492 36.496 38.000 -0.020 0.000 1.060 420 I HN 0.224 nan 8.210 nan 0.000 0.418 421 S N 0.120 115.793 115.700 -0.045 0.000 2.404 421 S HA -0.089 4.367 4.470 -0.023 0.000 0.223 421 S C 2.180 176.772 174.600 -0.013 0.000 1.040 421 S CA 0.295 58.485 58.200 -0.017 0.000 0.957 421 S CB -0.463 62.726 63.200 -0.018 0.000 0.826 421 S HN 0.356 nan 8.310 nan 0.000 0.491 422 R N 0.768 121.237 120.500 -0.051 0.000 2.120 422 R HA 0.172 4.498 4.340 -0.023 0.000 0.234 422 R C 1.258 177.540 176.300 -0.029 0.000 1.123 422 R CA 1.222 57.295 56.100 -0.045 0.000 0.975 422 R CB -0.139 30.110 30.300 -0.086 0.000 0.866 422 R HN 0.460 nan 8.270 nan 0.000 0.446 423 L N -1.414 119.787 121.223 -0.037 0.000 3.016 423 L HA 0.328 4.654 4.340 -0.023 0.000 0.267 423 L C 0.697 177.619 176.870 0.087 0.000 1.182 423 L CA 0.293 55.132 54.840 -0.002 0.000 0.997 423 L CB 1.394 43.429 42.059 -0.039 0.000 1.354 423 L HN 0.473 nan 8.230 nan 0.000 0.569 424 G N 0.148 109.010 108.800 0.103 0.000 2.141 424 G HA2 -0.064 3.882 3.960 -0.023 0.000 0.242 424 G HA3 -0.064 3.882 3.960 -0.023 0.000 0.242 424 G C 0.447 175.466 174.900 0.198 0.000 0.982 424 G CA 0.059 45.273 45.100 0.190 0.000 0.662 424 G HN 0.799 nan 8.290 nan 0.000 0.527 425 G N -1.470 107.437 108.800 0.178 0.000 2.350 425 G HA2 0.555 4.501 3.960 -0.023 0.000 0.282 425 G HA3 0.555 4.501 3.960 -0.023 0.000 0.282 425 G C -2.390 172.678 174.900 0.279 0.000 1.314 425 G CA 0.361 45.566 45.100 0.175 0.000 0.915 425 G HN 0.563 nan 8.290 nan 0.000 0.499 426 P HA 0.206 nan 4.420 nan 0.000 0.261 426 P C 0.181 177.581 177.300 0.166 0.000 1.352 426 P CA 0.191 63.446 63.100 0.257 0.000 0.891 426 P CB 0.158 31.943 31.700 0.142 0.000 1.383 427 N N 0.227 119.018 118.700 0.150 0.000 2.321 427 N HA 0.100 4.826 4.740 -0.023 0.000 0.242 427 N C 0.873 176.273 175.510 -0.183 0.000 1.141 427 N CA -0.230 52.798 53.050 -0.038 0.000 0.864 427 N CB -0.499 37.978 38.487 -0.017 0.000 1.100 427 N HN 0.248 nan 8.380 nan 0.000 0.510 428 F N 0.263 120.230 119.950 0.028 0.000 2.407 428 F HA 0.020 4.535 4.527 -0.019 0.000 0.299 428 F C 2.204 177.956 175.800 -0.080 0.000 1.097 428 F CA 0.610 58.591 58.000 -0.032 0.000 1.422 428 F CB -0.682 38.320 39.000 0.002 0.000 1.067 428 F HN 0.135 nan 8.300 nan 0.000 0.539 429 H N 0.324 118.993 119.070 -0.669 0.000 2.545 429 H HA 0.037 4.578 4.556 -0.024 0.000 0.282 429 H C 0.966 176.111 175.328 -0.306 0.000 1.020 429 H CA 1.357 57.099 56.048 -0.509 0.000 1.243 429 H CB -0.705 28.641 29.762 -0.694 0.000 1.377 429 H HN 0.517 nan 8.280 nan 0.000 0.581 430 E N 0.915 120.709 120.200 -0.676 0.000 2.385 430 E HA 0.142 4.478 4.350 -0.023 0.000 0.194 430 E C 0.538 177.015 176.600 -0.204 0.000 1.013 430 E CA -0.242 55.892 56.400 -0.444 0.000 0.866 430 E CB 0.448 29.882 29.700 -0.443 0.000 0.832 430 E HN 0.440 nan 8.360 nan 0.000 0.500 431 I N 2.765 123.241 120.570 -0.156 0.000 2.752 431 I HA -0.094 4.062 4.170 -0.023 0.000 0.289 431 I C -1.511 174.554 176.117 -0.087 0.000 1.197 431 I CA -1.153 60.092 61.300 -0.092 0.000 1.432 431 I CB 0.268 38.230 38.000 -0.063 0.000 1.359 431 I HN -0.159 nan 8.210 nan 0.000 0.571 432 P HA -0.240 nan 4.420 nan 0.000 0.215 432 P C 1.745 179.004 177.300 -0.069 0.000 1.163 432 P CA 1.363 64.430 63.100 -0.055 0.000 0.894 432 P CB 0.160 31.838 31.700 -0.035 0.000 0.791 433 I N -0.908 119.616 120.570 -0.077 0.000 2.423 433 I HA -0.199 3.957 4.170 -0.023 0.000 0.254 433 I C 1.217 177.259 176.117 -0.125 0.000 1.151 433 I CA 1.628 62.870 61.300 -0.097 0.000 1.421 433 I CB -0.361 37.575 38.000 -0.108 0.000 1.079 433 I HN -0.092 nan 8.210 nan 0.000 0.431 434 N N 0.167 118.797 118.700 -0.117 0.000 2.299 434 N HA 0.037 4.763 4.740 -0.023 0.000 0.187 434 N C 0.585 176.001 175.510 -0.156 0.000 1.099 434 N CA 0.078 53.052 53.050 -0.127 0.000 0.867 434 N CB -0.109 38.353 38.487 -0.042 0.000 0.974 434 N HN 0.301 nan 8.380 nan 0.000 0.477 435 R N 2.257 122.668 120.500 -0.147 0.000 2.401 435 R HA 0.164 4.490 4.340 -0.023 0.000 0.299 435 R C -2.173 174.030 176.300 -0.161 0.000 1.064 435 R CA -1.098 54.894 56.100 -0.179 0.000 1.000 435 R CB 0.341 30.585 30.300 -0.092 0.000 0.973 435 R HN -0.090 nan 8.270 nan 0.000 0.438 436 P HA -0.050 nan 4.420 nan 0.000 0.269 436 P C 0.126 177.422 177.300 -0.008 0.000 1.211 436 P CA 0.210 63.231 63.100 -0.133 0.000 0.781 436 P CB 0.649 32.246 31.700 -0.171 0.000 0.877 437 T N -3.649 110.908 114.554 0.005 0.000 3.023 437 T HA 0.117 4.453 4.350 -0.023 0.000 0.253 437 T C 0.872 175.600 174.700 0.046 0.000 1.038 437 T CA -0.148 61.968 62.100 0.026 0.000 0.962 437 T CB -0.979 67.891 68.868 0.002 0.000 1.018 437 T HN 0.579 nan 8.240 nan 0.000 0.521 438 C N 1.277 120.612 119.300 0.059 0.000 2.411 438 C HA 0.783 5.228 4.460 -0.023 0.000 0.358 438 C C -2.400 172.665 174.990 0.124 0.000 1.349 438 C CA -2.310 56.752 59.018 0.072 0.000 2.326 438 C CB -0.223 27.551 27.740 0.058 0.000 2.166 438 C HN 0.176 nan 8.230 nan 0.000 0.609 439 P HA 0.391 nan 4.420 nan 0.000 0.271 439 P C -1.298 176.095 177.300 0.156 0.000 1.218 439 P CA 0.312 63.475 63.100 0.104 0.000 0.780 439 P CB 0.012 31.811 31.700 0.166 0.000 0.901 440 Y N -0.825 119.363 120.300 -0.187 0.000 2.433 440 Y HA 0.743 5.280 4.550 -0.021 0.000 0.337 440 Y C -1.037 174.538 175.900 -0.542 0.000 1.026 440 Y CA -1.147 56.824 58.100 -0.215 0.000 1.037 440 Y CB 1.123 39.469 38.460 -0.190 0.000 1.245 440 Y HN 0.403 nan 8.280 nan 0.000 0.443 441 H N 2.123 121.184 119.070 -0.014 0.000 3.038 441 H HA 0.653 5.195 4.556 -0.023 0.000 0.362 441 H C -1.098 174.138 175.328 -0.153 0.000 1.167 441 H CA -0.962 55.011 56.048 -0.124 0.000 1.197 441 H CB 1.913 31.576 29.762 -0.166 0.000 1.840 441 H HN 0.872 nan 8.280 nan 0.000 0.540 442 N N -0.004 118.617 118.700 -0.132 0.000 3.449 442 N HA 0.201 4.927 4.740 -0.023 0.000 0.312 442 N C -1.176 174.099 175.510 -0.391 0.000 1.557 442 N CA -0.907 51.975 53.050 -0.280 0.000 0.864 442 N CB 0.729 39.184 38.487 -0.054 0.000 1.799 442 N HN 0.327 nan 8.380 nan 0.000 0.554 443 F N -0.244 119.735 119.950 0.050 0.000 2.653 443 F HA 0.357 4.869 4.527 -0.024 0.000 0.304 443 F C 0.349 176.181 175.800 0.054 0.000 1.092 443 F CA -0.408 57.621 58.000 0.049 0.000 1.279 443 F CB 0.190 39.215 39.000 0.042 0.000 1.044 443 F HN 0.123 nan 8.300 nan 0.000 0.564 444 Q N 1.728 121.617 119.800 0.149 0.000 2.364 444 Q HA 0.352 4.678 4.340 -0.023 0.000 0.267 444 Q C 0.083 176.143 176.000 0.101 0.000 0.999 444 Q CA 0.093 55.962 55.803 0.109 0.000 0.886 444 Q CB 0.934 29.707 28.738 0.058 0.000 1.243 444 Q HN 0.131 nan 8.270 nan 0.000 0.415 445 R N 1.596 122.153 120.500 0.094 0.000 2.836 445 R HA 0.362 4.687 4.340 -0.023 0.000 0.269 445 R C -0.625 175.716 176.300 0.068 0.000 1.010 445 R CA -0.649 55.500 56.100 0.083 0.000 0.930 445 R CB 1.343 31.696 30.300 0.090 0.000 1.218 445 R HN 0.716 nan 8.270 nan 0.000 0.473 446 D N -0.217 120.218 120.400 0.058 0.000 3.507 446 D HA -0.178 4.447 4.640 -0.023 0.000 0.195 446 D C 0.320 176.648 176.300 0.047 0.000 1.323 446 D CA 1.981 56.008 54.000 0.046 0.000 1.106 446 D CB -1.164 39.661 40.800 0.041 0.000 0.619 446 D HN 0.929 nan 8.370 nan 0.000 0.732 447 G N -1.135 107.687 108.800 0.037 0.000 2.787 447 G HA2 0.103 4.049 3.960 -0.023 0.000 0.685 447 G HA3 0.103 4.049 3.960 -0.023 0.000 0.685 447 G C -0.053 174.857 174.900 0.016 0.000 1.437 447 G CA 0.156 45.277 45.100 0.035 0.000 0.872 447 G HN 0.837 nan 8.290 nan 0.000 0.566 448 M N 1.926 121.519 119.600 -0.012 0.000 2.228 448 M HA 0.302 4.768 4.480 -0.023 0.000 0.303 448 M C 1.618 177.895 176.300 -0.038 0.000 1.099 448 M CA 0.918 56.149 55.300 -0.114 0.000 1.171 448 M CB -0.186 32.278 32.600 -0.226 0.000 1.412 448 M HN 1.039 nan 8.290 nan 0.000 0.447 449 H N -0.050 119.032 119.070 0.021 0.000 2.258 449 H HA -0.223 4.318 4.556 -0.024 0.000 0.327 449 H C -0.256 175.069 175.328 -0.005 0.000 0.979 449 H CA 0.693 56.748 56.048 0.011 0.000 1.096 449 H CB -1.815 27.956 29.762 0.015 0.000 1.563 449 H HN 0.497 nan 8.280 nan 0.000 0.373 450 R N 1.160 121.705 120.500 0.075 0.000 2.370 450 R HA 0.065 4.391 4.340 -0.023 0.000 0.309 450 R C 1.272 177.588 176.300 0.027 0.000 1.059 450 R CA -0.107 56.016 56.100 0.040 0.000 0.981 450 R CB 0.445 30.764 30.300 0.033 0.000 0.972 450 R HN 0.194 nan 8.270 nan 0.000 0.437 451 M N 2.820 122.420 119.600 -0.000 0.000 2.556 451 M HA 0.216 4.682 4.480 -0.023 0.000 0.259 451 M C 0.992 177.287 176.300 -0.009 0.000 1.175 451 M CA 0.944 56.240 55.300 -0.006 0.000 1.202 451 M CB -0.985 31.599 32.600 -0.026 0.000 1.298 451 M HN 0.729 nan 8.290 nan 0.000 0.492 452 G N 3.005 111.797 108.800 -0.014 0.000 2.192 452 G HA2 0.224 4.170 3.960 -0.023 0.000 0.258 452 G HA3 0.224 4.170 3.960 -0.023 0.000 0.258 452 G C -0.117 174.781 174.900 -0.003 0.000 1.185 452 G CA -0.184 44.908 45.100 -0.013 0.000 0.976 452 G HN 0.351 nan 8.290 nan 0.000 0.446 453 I N 3.167 123.733 120.570 -0.008 0.000 2.291 453 I HA 0.083 4.239 4.170 -0.023 0.000 0.292 453 I C -0.103 176.015 176.117 0.001 0.000 1.064 453 I CA -0.414 60.887 61.300 0.001 0.000 1.269 453 I CB 0.825 38.825 38.000 0.001 0.000 1.418 453 I HN 0.374 nan 8.210 nan 0.000 0.485 454 D N 5.401 125.809 120.400 0.013 0.000 2.312 454 D HA 0.081 4.707 4.640 -0.023 0.000 0.252 454 D C 1.144 177.458 176.300 0.023 0.000 1.150 454 D CA 0.171 54.182 54.000 0.018 0.000 0.870 454 D CB 1.835 42.655 40.800 0.033 0.000 1.153 454 D HN 0.580 nan 8.370 nan 0.000 0.457 455 T N -0.814 113.750 114.554 0.016 0.000 3.060 455 T HA -0.068 4.268 4.350 -0.023 0.000 0.249 455 T C 0.881 175.596 174.700 0.026 0.000 1.079 455 T CA -0.507 61.602 62.100 0.016 0.000 1.013 455 T CB 0.175 69.044 68.868 0.002 0.000 0.975 455 T HN 0.128 nan 8.240 nan 0.000 0.518 456 N N 3.463 122.183 118.700 0.033 0.000 2.434 456 N HA 0.095 4.821 4.740 -0.023 0.000 0.268 456 N C -1.485 174.070 175.510 0.074 0.000 1.256 456 N CA -1.805 51.276 53.050 0.051 0.000 0.914 456 N CB 1.326 39.846 38.487 0.055 0.000 1.088 456 N HN 0.034 nan 8.380 nan 0.000 0.478 457 P HA -0.097 nan 4.420 nan 0.000 0.218 457 P C -0.395 176.972 177.300 0.111 0.000 1.146 457 P CA 1.100 64.248 63.100 0.080 0.000 0.820 457 P CB 0.142 31.883 31.700 0.067 0.000 0.778 458 A N 0.455 123.332 122.820 0.096 0.000 2.325 458 A HA 0.460 4.766 4.320 -0.023 0.000 0.333 458 A C 0.486 178.193 177.584 0.205 0.000 1.155 458 A CA -0.664 51.405 52.037 0.053 0.000 0.814 458 A CB 0.262 19.092 19.000 -0.283 0.000 1.206 458 A HN 0.266 nan 8.150 nan 0.000 0.482 459 N N -0.283 118.586 118.700 0.281 0.000 2.351 459 N HA 0.364 5.090 4.740 -0.023 0.000 0.254 459 N C -0.786 174.894 175.510 0.283 0.000 1.241 459 N CA -0.382 52.891 53.050 0.371 0.000 0.883 459 N CB 0.312 38.964 38.487 0.275 0.000 1.202 459 N HN 0.696 nan 8.380 nan 0.000 0.512 460 Y N -0.975 119.190 120.300 -0.225 0.000 2.655 460 Y HA 0.736 5.271 4.550 -0.024 0.000 0.336 460 Y C -1.479 173.818 175.900 -1.004 0.000 1.154 460 Y CA -1.348 56.456 58.100 -0.494 0.000 1.055 460 Y CB 1.117 39.446 38.460 -0.219 0.000 1.295 460 Y HN 0.078 nan 8.280 nan 0.000 0.465 461 E N -0.086 119.703 120.200 -0.684 0.000 2.363 461 E HA 0.618 4.954 4.350 -0.023 0.000 0.281 461 E C -3.336 173.153 176.600 -0.185 0.000 0.953 461 E CA -1.825 54.235 56.400 -0.567 0.000 0.778 461 E CB 1.336 30.576 29.700 -0.766 0.000 1.220 461 E HN 0.503 nan 8.360 nan 0.000 0.431 462 P HA 0.372 nan 4.420 nan 0.000 0.275 462 P C -1.281 175.954 177.300 -0.108 0.000 1.228 462 P CA -0.482 62.544 63.100 -0.123 0.000 0.786 462 P CB 0.459 32.125 31.700 -0.057 0.000 0.927 463 N N -1.542 117.025 118.700 -0.222 0.000 2.229 463 N HA 0.371 5.097 4.740 -0.023 0.000 0.298 463 N C 0.108 175.559 175.510 -0.097 0.000 1.114 463 N CA -0.705 52.195 53.050 -0.250 0.000 0.776 463 N CB 1.510 39.524 38.487 -0.789 0.000 1.501 463 N HN 0.160 nan 8.380 nan 0.000 0.474 464 S N 1.339 117.036 115.700 -0.004 0.000 2.502 464 S HA 0.014 4.470 4.470 -0.023 0.000 0.215 464 S C 1.476 176.095 174.600 0.032 0.000 1.009 464 S CA 0.086 58.296 58.200 0.016 0.000 0.908 464 S CB -0.801 62.420 63.200 0.035 0.000 0.801 464 S HN 0.695 nan 8.310 nan 0.000 0.505 465 I N -0.641 119.950 120.570 0.034 0.000 2.617 465 I HA 0.282 4.438 4.170 -0.023 0.000 0.256 465 I C 1.273 177.421 176.117 0.051 0.000 1.167 465 I CA 1.121 62.453 61.300 0.053 0.000 1.469 465 I CB -0.402 37.648 38.000 0.084 0.000 1.098 465 I HN 0.201 nan 8.210 nan 0.000 0.436 466 N N 1.036 119.762 118.700 0.043 0.000 2.467 466 N HA 0.093 4.819 4.740 -0.023 0.000 0.278 466 N C -0.491 175.131 175.510 0.186 0.000 1.306 466 N CA -0.141 52.971 53.050 0.103 0.000 0.905 466 N CB -0.173 38.379 38.487 0.109 0.000 1.236 466 N HN 0.156 nan 8.380 nan 0.000 0.509 467 D N 0.030 120.511 120.400 0.134 0.000 2.911 467 D HA -0.253 4.373 4.640 -0.023 0.000 0.227 467 D C -0.019 176.299 176.300 0.030 0.000 1.164 467 D CA 1.054 55.152 54.000 0.162 0.000 0.782 467 D CB -1.283 39.736 40.800 0.364 0.000 1.094 467 D HN 0.532 nan 8.370 nan 0.000 0.425 468 N N -2.131 116.546 118.700 -0.038 0.000 2.828 468 N HA -0.235 4.491 4.740 -0.023 0.000 0.248 468 N C -0.924 174.482 175.510 -0.173 0.000 1.044 468 N CA 1.307 54.267 53.050 -0.150 0.000 0.851 468 N CB -1.015 37.340 38.487 -0.221 0.000 1.136 468 N HN 0.540 nan 8.380 nan 0.000 0.572 469 W N 0.998 122.335 121.300 0.062 0.000 2.316 469 W HA 0.436 5.081 4.660 -0.024 0.000 0.321 469 W C -1.773 174.791 176.519 0.074 0.000 1.203 469 W CA -1.558 55.813 57.345 0.044 0.000 1.214 469 W CB 0.518 29.959 29.460 -0.031 0.000 1.169 469 W HN -0.011 nan 8.180 nan 0.000 0.561 470 P HA 0.204 nan 4.420 nan 0.000 0.279 470 P C -0.378 176.966 177.300 0.073 0.000 1.239 470 P CA -0.336 62.867 63.100 0.173 0.000 0.789 470 P CB 0.872 32.550 31.700 -0.037 0.000 0.933 471 R N 1.732 122.171 120.500 -0.102 0.000 2.500 471 R HA 0.275 4.601 4.340 -0.023 0.000 0.277 471 R C 0.649 176.893 176.300 -0.094 0.000 1.026 471 R CA -0.643 55.284 56.100 -0.288 0.000 1.058 471 R CB 0.816 30.663 30.300 -0.755 0.000 1.078 471 R HN 0.556 nan 8.270 nan 0.000 0.509 472 E N 0.792 120.948 120.200 -0.074 0.000 2.392 472 E HA 0.178 4.513 4.350 -0.023 0.000 0.259 472 E C -0.519 176.066 176.600 -0.024 0.000 1.108 472 E CA -0.140 56.251 56.400 -0.014 0.000 0.916 472 E CB 0.542 30.239 29.700 -0.006 0.000 0.989 472 E HN 0.301 nan 8.360 nan 0.000 0.432 473 T N 2.335 116.897 114.554 0.014 0.000 2.879 473 T HA 0.348 4.684 4.350 -0.023 0.000 0.290 473 T C -2.431 172.282 174.700 0.022 0.000 0.993 473 T CA -1.472 60.639 62.100 0.019 0.000 0.975 473 T CB 1.513 70.406 68.868 0.043 0.000 0.981 473 T HN 0.339 nan 8.240 nan 0.000 0.439 474 P HA 0.337 nan 4.420 nan 0.000 0.272 474 P C -2.606 174.699 177.300 0.009 0.000 1.230 474 P CA -1.543 61.561 63.100 0.007 0.000 0.788 474 P CB -0.365 31.336 31.700 0.001 0.000 0.949 475 P HA 0.372 nan 4.420 nan 0.000 0.274 475 P C -0.179 177.115 177.300 -0.011 0.000 1.231 475 P CA 0.230 63.320 63.100 -0.016 0.000 0.790 475 P CB 0.822 32.497 31.700 -0.042 0.000 0.951 476 G N 1.248 110.041 108.800 -0.012 0.000 2.506 476 G HA2 0.392 4.338 3.960 -0.023 0.000 0.292 476 G HA3 0.392 4.338 3.960 -0.023 0.000 0.292 476 G C -2.222 172.675 174.900 -0.005 0.000 1.425 476 G CA -0.785 44.312 45.100 -0.005 0.000 0.788 476 G HN 0.209 nan 8.290 nan 0.000 0.490 477 P HA -0.050 nan 4.420 nan 0.000 0.217 477 P C 0.305 177.608 177.300 0.005 0.000 1.148 477 P CA 1.369 64.470 63.100 0.000 0.000 0.834 477 P CB 0.308 32.010 31.700 0.004 0.000 0.783 478 K N -1.778 118.628 120.400 0.010 0.000 2.557 478 K HA 0.362 4.668 4.320 -0.023 0.000 0.257 478 K C -0.485 176.128 176.600 0.021 0.000 0.933 478 K CA -0.713 55.583 56.287 0.016 0.000 0.820 478 K CB 1.192 33.702 32.500 0.015 0.000 1.330 478 K HN -0.406 nan 8.250 nan 0.000 0.432 479 R N -0.057 120.460 120.500 0.028 0.000 3.776 479 R HA -0.122 4.204 4.340 -0.023 0.000 0.312 479 R C -0.235 176.089 176.300 0.039 0.000 1.181 479 R CA 1.101 57.222 56.100 0.036 0.000 0.836 479 R CB -2.425 27.895 30.300 0.033 0.000 1.324 479 R HN 0.869 nan 8.270 nan 0.000 0.501 480 G N -1.371 107.450 108.800 0.035 0.000 2.511 480 G HA2 0.635 4.581 3.960 -0.023 0.000 0.316 480 G HA3 0.635 4.581 3.960 -0.023 0.000 0.316 480 G C 0.335 175.265 174.900 0.050 0.000 1.210 480 G CA -0.030 45.089 45.100 0.032 0.000 0.969 480 G HN 0.297 nan 8.290 nan 0.000 0.492 481 G N -1.432 107.397 108.800 0.049 0.000 2.572 481 G HA2 0.422 4.368 3.960 -0.023 0.000 0.261 481 G HA3 0.422 4.368 3.960 -0.023 0.000 0.261 481 G C -0.847 174.111 174.900 0.097 0.000 1.197 481 G CA -0.606 44.544 45.100 0.084 0.000 0.870 481 G HN 0.473 nan 8.290 nan 0.000 0.548 482 F N 0.948 120.909 119.950 0.018 0.000 2.421 482 F HA 0.364 4.877 4.527 -0.023 0.000 0.358 482 F C 0.579 176.392 175.800 0.020 0.000 1.115 482 F CA -0.656 57.352 58.000 0.014 0.000 1.160 482 F CB 0.790 39.799 39.000 0.014 0.000 1.123 482 F HN 0.458 nan 8.300 nan 0.000 0.508 483 E N 4.909 124.848 120.200 -0.434 0.000 2.195 483 E HA 0.331 4.667 4.350 -0.023 0.000 0.271 483 E C -1.097 175.208 176.600 -0.491 0.000 0.923 483 E CA -0.763 55.483 56.400 -0.256 0.000 0.790 483 E CB 1.687 31.302 29.700 -0.142 0.000 1.155 483 E HN 0.592 nan 8.360 nan 0.000 0.402 484 S N 2.412 118.037 115.700 -0.125 0.000 2.580 484 S HA 0.073 4.529 4.470 -0.023 0.000 0.274 484 S C -0.637 173.957 174.600 -0.010 0.000 1.329 484 S CA -0.485 57.699 58.200 -0.026 0.000 1.036 484 S CB 0.228 63.538 63.200 0.184 0.000 0.919 484 S HN 0.487 nan 8.310 nan 0.000 0.515 485 Y N 2.196 122.437 120.300 -0.099 0.000 2.610 485 Y HA 0.070 4.606 4.550 -0.024 0.000 0.332 485 Y C 0.720 176.610 175.900 -0.016 0.000 1.201 485 Y CA -0.225 57.835 58.100 -0.066 0.000 1.465 485 Y CB 0.391 38.817 38.460 -0.056 0.000 1.283 485 Y HN 0.518 nan 8.280 nan 0.000 0.563 486 Q N 3.509 122.966 119.800 -0.572 0.000 2.404 486 Q HA 0.067 4.392 4.340 -0.023 0.000 0.272 486 Q C -0.131 175.605 176.000 -0.441 0.000 0.939 486 Q CA 0.090 55.659 55.803 -0.391 0.000 0.945 486 Q CB -0.683 27.888 28.738 -0.279 0.000 1.195 486 Q HN 0.619 nan 8.270 nan 0.000 0.415 487 E N 1.428 121.398 120.200 -0.383 0.000 2.765 487 E HA -0.153 4.183 4.350 -0.023 0.000 0.256 487 E C -0.335 176.235 176.600 -0.050 0.000 0.935 487 E CA -0.022 56.303 56.400 -0.124 0.000 0.954 487 E CB 0.492 30.263 29.700 0.118 0.000 0.908 487 E HN 0.248 nan 8.360 nan 0.000 0.500 488 R N 3.018 123.507 120.500 -0.018 0.000 2.442 488 R HA 0.200 4.526 4.340 -0.023 0.000 0.291 488 R C -1.162 175.159 176.300 0.036 0.000 1.069 488 R CA -0.283 55.819 56.100 0.004 0.000 1.022 488 R CB 0.822 31.129 30.300 0.011 0.000 0.976 488 R HN 0.271 nan 8.270 nan 0.000 0.443 489 V N 4.566 124.496 119.914 0.027 0.000 2.540 489 V HA 0.349 4.455 4.120 -0.023 0.000 0.302 489 V C -0.690 175.421 176.094 0.027 0.000 1.035 489 V CA -0.495 61.827 62.300 0.036 0.000 0.873 489 V CB 1.809 33.652 31.823 0.034 0.000 0.992 489 V HN 0.860 nan 8.190 nan 0.000 0.428 490 E N 2.857 123.075 120.200 0.030 0.000 2.448 490 E HA 0.632 4.968 4.350 -0.023 0.000 0.288 490 E C -0.238 176.372 176.600 0.016 0.000 0.936 490 E CA -0.276 56.136 56.400 0.020 0.000 0.809 490 E CB 1.968 31.679 29.700 0.019 0.000 1.408 490 E HN 0.942 nan 8.360 nan 0.000 0.393 491 G N 2.103 110.910 108.800 0.010 0.000 2.506 491 G HA2 0.241 4.187 3.960 -0.023 0.000 0.292 491 G HA3 0.241 4.187 3.960 -0.023 0.000 0.292 491 G C -1.372 173.529 174.900 0.001 0.000 1.425 491 G CA -0.860 44.243 45.100 0.005 0.000 0.788 491 G HN 0.239 nan 8.290 nan 0.000 0.490 492 N N 0.104 118.802 118.700 -0.003 0.000 2.495 492 N HA 0.379 5.105 4.740 -0.023 0.000 0.280 492 N C -0.198 175.307 175.510 -0.008 0.000 1.168 492 N CA -0.371 52.676 53.050 -0.005 0.000 0.978 492 N CB 1.164 39.647 38.487 -0.007 0.000 1.191 492 N HN 0.385 nan 8.380 nan 0.000 0.497 493 K N 0.886 121.281 120.400 -0.008 0.000 2.336 493 K HA 0.224 4.529 4.320 -0.023 0.000 0.290 493 K C -0.679 175.912 176.600 -0.015 0.000 1.067 493 K CA -0.192 56.089 56.287 -0.011 0.000 0.962 493 K CB -0.116 32.378 32.500 -0.010 0.000 1.008 493 K HN 0.360 nan 8.250 nan 0.000 0.467 494 V N 0.359 120.261 119.914 -0.020 0.000 2.808 494 V HA 0.427 4.533 4.120 -0.023 0.000 0.308 494 V C -0.627 175.448 176.094 -0.032 0.000 1.099 494 V CA -1.326 60.960 62.300 -0.024 0.000 0.920 494 V CB 1.889 33.697 31.823 -0.024 0.000 1.014 494 V HN 0.620 nan 8.190 nan 0.000 0.425 495 R N 2.988 123.469 120.500 -0.031 0.000 2.408 495 R HA 0.590 4.916 4.340 -0.023 0.000 0.308 495 R C -0.385 175.892 176.300 -0.038 0.000 1.210 495 R CA -0.098 55.980 56.100 -0.037 0.000 1.115 495 R CB 0.661 30.941 30.300 -0.033 0.000 1.127 495 R HN 0.931 nan 8.270 nan 0.000 0.523 496 E N 2.532 122.702 120.200 -0.050 0.000 2.343 496 E HA 0.144 4.480 4.350 -0.023 0.000 0.286 496 E C -1.284 175.266 176.600 -0.084 0.000 0.915 496 E CA -0.914 55.455 56.400 -0.052 0.000 0.784 496 E CB 1.580 31.255 29.700 -0.042 0.000 1.251 496 E HN 0.240 nan 8.360 nan 0.000 0.407 497 R N 1.949 122.401 120.500 -0.081 0.000 2.442 497 R HA 0.140 4.466 4.340 -0.023 0.000 0.291 497 R C -0.316 175.891 176.300 -0.154 0.000 1.069 497 R CA 0.224 56.242 56.100 -0.136 0.000 1.022 497 R CB 0.941 31.205 30.300 -0.060 0.000 0.976 497 R HN 0.389 nan 8.270 nan 0.000 0.443 498 S N 5.786 121.299 115.700 -0.311 0.000 2.537 498 S HA 0.095 4.550 4.470 -0.023 0.000 0.286 498 S C -1.310 173.263 174.600 -0.045 0.000 1.299 498 S CA -1.256 56.816 58.200 -0.212 0.000 1.067 498 S CB 0.722 63.724 63.200 -0.330 0.000 0.864 498 S HN 0.624 nan 8.310 nan 0.000 0.494 499 P HA -0.092 nan 4.420 nan 0.000 0.221 499 P C 1.192 178.571 177.300 0.132 0.000 1.145 499 P CA 1.011 64.150 63.100 0.065 0.000 0.795 499 P CB -0.344 31.380 31.700 0.040 0.000 0.775 500 S N -1.974 113.849 115.700 0.204 0.000 2.595 500 S HA -0.036 4.420 4.470 -0.023 0.000 0.235 500 S C 1.240 176.072 174.600 0.387 0.000 0.974 500 S CA 0.454 58.822 58.200 0.280 0.000 0.942 500 S CB -1.112 62.275 63.200 0.311 0.000 0.766 500 S HN -0.029 nan 8.310 nan 0.000 0.536 501 F N 1.666 121.649 119.950 0.054 0.000 2.695 501 F HA 0.440 4.948 4.527 -0.031 0.000 0.303 501 F C 2.148 177.983 175.800 0.059 0.000 1.091 501 F CA -1.029 57.010 58.000 0.065 0.000 1.300 501 F CB -0.483 38.566 39.000 0.082 0.000 1.071 501 F HN 0.333 nan 8.300 nan 0.000 0.578 502 G N -0.794 108.087 108.800 0.136 0.000 2.776 502 G HA2 -0.121 3.825 3.960 -0.023 0.000 0.209 502 G HA3 -0.121 3.825 3.960 -0.023 0.000 0.209 502 G C 0.655 175.154 174.900 -0.669 0.000 1.145 502 G CA 0.193 45.215 45.100 -0.130 0.000 0.791 502 G HN 0.090 nan 8.290 nan 0.000 0.530 503 E N 0.150 120.099 120.200 -0.418 0.000 2.109 503 E HA 0.283 4.618 4.350 -0.023 0.000 0.278 503 E C -0.404 175.984 176.600 -0.355 0.000 0.954 503 E CA -0.689 55.451 56.400 -0.433 0.000 0.779 503 E CB 0.916 30.540 29.700 -0.127 0.000 1.093 503 E HN 0.336 nan 8.360 nan 0.000 0.401 504 Y N 2.856 123.026 120.300 -0.217 0.000 2.444 504 Y HA 0.124 4.665 4.550 -0.014 0.000 0.249 504 Y C 0.745 176.353 175.900 -0.486 0.000 1.134 504 Y CA -0.170 57.658 58.100 -0.453 0.000 1.261 504 Y CB 0.140 38.175 38.460 -0.708 0.000 1.143 504 Y HN 0.489 nan 8.280 nan 0.000 0.523 505 Y N -1.535 118.847 120.300 0.137 0.000 2.483 505 Y HA 0.077 4.617 4.550 -0.016 0.000 0.258 505 Y C 2.374 178.362 175.900 0.147 0.000 1.083 505 Y CA 0.377 58.560 58.100 0.138 0.000 1.283 505 Y CB -0.115 38.415 38.460 0.117 0.000 1.178 505 Y HN 0.064 nan 8.280 nan 0.000 0.515 506 S N -0.997 114.875 115.700 0.285 0.000 2.461 506 S HA -0.137 4.318 4.470 -0.023 0.000 0.228 506 S C 1.378 176.163 174.600 0.307 0.000 1.005 506 S CA 1.104 59.466 58.200 0.270 0.000 0.942 506 S CB -0.403 62.946 63.200 0.249 0.000 0.776 506 S HN 0.391 nan 8.310 nan 0.000 0.514 507 H N 2.792 121.922 119.070 0.100 0.000 2.333 507 H HA 0.207 4.748 4.556 -0.025 0.000 0.302 507 H C -0.662 174.760 175.328 0.157 0.000 1.075 507 H CA 1.231 57.323 56.048 0.073 0.000 1.348 507 H CB -1.651 28.087 29.762 -0.040 0.000 1.393 507 H HN 0.373 nan 8.280 nan 0.000 0.509 508 P HA -0.187 nan 4.420 nan 0.000 0.214 508 P C 1.530 179.050 177.300 0.367 0.000 1.169 508 P CA 1.756 65.045 63.100 0.315 0.000 0.908 508 P CB 0.086 31.943 31.700 0.261 0.000 0.791 509 R N -0.527 120.146 120.500 0.288 0.000 2.083 509 R HA -0.172 4.154 4.340 -0.023 0.000 0.237 509 R C 2.257 178.718 176.300 0.267 0.000 1.137 509 R CA 1.515 57.771 56.100 0.260 0.000 0.951 509 R CB -1.150 29.267 30.300 0.195 0.000 0.851 509 R HN 0.099 nan 8.270 nan 0.000 0.434 510 L N 0.153 121.501 121.223 0.208 0.000 2.083 510 L HA -0.120 4.206 4.340 -0.023 0.000 0.209 510 L C 1.889 178.853 176.870 0.156 0.000 1.083 510 L CA 1.687 56.608 54.840 0.134 0.000 0.752 510 L CB -0.673 41.408 42.059 0.036 0.000 0.899 510 L HN 0.213 nan 8.230 nan 0.000 0.433 511 F N -0.436 119.572 119.950 0.097 0.000 2.051 511 F HA -0.250 4.272 4.527 -0.007 0.000 0.296 511 F C 2.358 178.242 175.800 0.139 0.000 1.122 511 F CA 2.152 60.208 58.000 0.093 0.000 1.201 511 F CB -0.718 38.349 39.000 0.111 0.000 0.978 511 F HN 0.382 nan 8.300 nan 0.000 0.472 512 W N 1.760 122.967 121.300 -0.154 0.000 2.318 512 W HA -0.257 4.386 4.660 -0.028 0.000 0.313 512 W C 1.781 178.182 176.519 -0.198 0.000 1.221 512 W CA 1.649 58.867 57.345 -0.213 0.000 1.266 512 W CB -0.892 28.575 29.460 0.013 0.000 1.150 512 W HN 0.110 nan 8.180 nan 0.000 0.496 513 L N 1.809 123.056 121.223 0.041 0.000 2.549 513 L HA -0.178 4.148 4.340 -0.023 0.000 0.230 513 L C 1.874 178.625 176.870 -0.199 0.000 1.162 513 L CA 1.717 56.525 54.840 -0.053 0.000 0.834 513 L CB -0.660 41.461 42.059 0.103 0.000 0.947 513 L HN 0.082 nan 8.230 nan 0.000 0.452 514 S N -2.791 112.745 115.700 -0.273 0.000 2.593 514 S HA 0.189 4.644 4.470 -0.023 0.000 0.236 514 S C 0.459 174.854 174.600 -0.341 0.000 0.991 514 S CA -0.613 57.441 58.200 -0.243 0.000 0.963 514 S CB 0.368 63.477 63.200 -0.151 0.000 0.865 514 S HN 0.160 nan 8.310 nan 0.000 0.488 515 Q N 3.381 122.880 119.800 -0.501 0.000 2.278 515 Q HA 0.311 4.637 4.340 -0.023 0.000 0.257 515 Q C 0.261 175.988 176.000 -0.456 0.000 0.928 515 Q CA -0.080 55.414 55.803 -0.516 0.000 0.932 515 Q CB 1.333 29.676 28.738 -0.659 0.000 1.221 515 Q HN 0.554 nan 8.270 nan 0.000 0.434 516 T N -0.049 114.277 114.554 -0.380 0.000 2.934 516 T HA 0.015 4.351 4.350 -0.023 0.000 0.321 516 T C -1.612 172.884 174.700 -0.339 0.000 1.080 516 T CA -0.914 60.983 62.100 -0.338 0.000 1.132 516 T CB 0.263 68.906 68.868 -0.375 0.000 1.039 516 T HN 0.285 nan 8.240 nan 0.000 0.543 517 P HA -0.093 nan 4.420 nan 0.000 0.217 517 P C 1.173 178.416 177.300 -0.095 0.000 1.148 517 P CA 1.250 64.260 63.100 -0.149 0.000 0.834 517 P CB -0.207 31.462 31.700 -0.051 0.000 0.783 518 F N -0.298 119.556 119.950 -0.160 0.000 2.416 518 F HA 0.132 4.645 4.527 -0.023 0.000 0.296 518 F C 1.780 177.426 175.800 -0.256 0.000 1.099 518 F CA 0.513 58.388 58.000 -0.208 0.000 1.427 518 F CB -0.842 38.053 39.000 -0.174 0.000 1.079 518 F HN -0.161 nan 8.300 nan 0.000 0.536 519 E N 0.796 120.702 120.200 -0.489 0.000 2.110 519 E HA -0.221 4.115 4.350 -0.023 0.000 0.193 519 E C 2.175 178.694 176.600 -0.136 0.000 0.988 519 E CA 1.638 57.896 56.400 -0.237 0.000 0.804 519 E CB -0.245 29.259 29.700 -0.326 0.000 0.745 519 E HN 0.627 nan 8.360 nan 0.000 0.458 520 Q N 0.174 119.803 119.800 -0.285 0.000 2.124 520 Q HA -0.167 4.159 4.340 -0.023 0.000 0.202 520 Q C 2.227 178.233 176.000 0.010 0.000 0.977 520 Q CA 0.806 56.405 55.803 -0.341 0.000 0.850 520 Q CB -0.087 28.253 28.738 -0.664 0.000 0.901 520 Q HN -0.014 nan 8.270 nan 0.000 0.429 521 R N 0.560 121.055 120.500 -0.009 0.000 2.081 521 R HA -0.126 4.200 4.340 -0.023 0.000 0.235 521 R C 1.617 177.997 176.300 0.132 0.000 1.131 521 R CA 1.790 57.921 56.100 0.051 0.000 0.960 521 R CB -0.670 29.603 30.300 -0.045 0.000 0.856 521 R HN 0.489 nan 8.270 nan 0.000 0.436 522 H N -0.886 118.273 119.070 0.148 0.000 2.321 522 H HA -0.036 4.506 4.556 -0.023 0.000 0.300 522 H C 2.049 177.485 175.328 0.181 0.000 1.087 522 H CA 1.567 57.703 56.048 0.147 0.000 1.319 522 H CB -0.037 29.799 29.762 0.124 0.000 1.379 522 H HN 0.120 nan 8.280 nan 0.000 0.501 523 I N 0.015 120.797 120.570 0.354 0.000 2.163 523 I HA -0.296 3.860 4.170 -0.023 0.000 0.243 523 I C 2.244 178.665 176.117 0.506 0.000 1.085 523 I CA 0.952 62.505 61.300 0.421 0.000 1.347 523 I CB -0.254 38.075 38.000 0.549 0.000 1.044 523 I HN 0.109 nan 8.210 nan 0.000 0.408 524 V N 0.844 121.036 119.914 0.463 0.000 2.287 524 V HA -0.335 3.771 4.120 -0.023 0.000 0.248 524 V C 2.123 178.424 176.094 0.345 0.000 1.053 524 V CA 2.177 64.714 62.300 0.394 0.000 1.027 524 V CB -0.711 31.285 31.823 0.288 0.000 0.646 524 V HN 0.427 nan 8.190 nan 0.000 0.447 525 D N 0.450 121.023 120.400 0.288 0.000 2.123 525 D HA -0.123 4.503 4.640 -0.023 0.000 0.196 525 D C 2.182 178.641 176.300 0.265 0.000 0.992 525 D CA 1.666 55.815 54.000 0.248 0.000 0.833 525 D CB -0.660 40.275 40.800 0.225 0.000 0.954 525 D HN 0.483 nan 8.370 nan 0.000 0.455 526 G N 0.265 109.207 108.800 0.236 0.000 2.480 526 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.216 526 G HA3 -0.276 3.670 3.960 -0.023 0.000 0.216 526 G C 1.496 176.480 174.900 0.141 0.000 1.200 526 G CA 0.333 45.526 45.100 0.156 0.000 0.782 526 G HN 0.166 nan 8.290 nan 0.000 0.554 527 F N 2.023 122.071 119.950 0.163 0.000 2.161 527 F HA -0.112 4.403 4.527 -0.021 0.000 0.300 527 F C 3.171 179.027 175.800 0.093 0.000 1.089 527 F CA 1.677 59.745 58.000 0.113 0.000 1.282 527 F CB -0.250 38.812 39.000 0.102 0.000 1.010 527 F HN 0.121 nan 8.300 nan 0.000 0.485 528 S N -0.231 115.662 115.700 0.321 0.000 2.357 528 S HA -0.194 4.261 4.470 -0.023 0.000 0.221 528 S C 1.898 176.608 174.600 0.184 0.000 1.031 528 S CA 1.074 59.404 58.200 0.217 0.000 0.982 528 S CB -1.018 62.303 63.200 0.202 0.000 0.853 528 S HN 0.426 nan 8.310 nan 0.000 0.458 529 F N 2.715 122.718 119.950 0.089 0.000 2.134 529 F HA -0.123 4.388 4.527 -0.026 0.000 0.299 529 F C 2.416 178.239 175.800 0.039 0.000 1.097 529 F CA 1.456 59.489 58.000 0.054 0.000 1.264 529 F CB -0.113 38.913 39.000 0.043 0.000 1.001 529 F HN 0.122 nan 8.300 nan 0.000 0.479 530 E N 0.570 120.686 120.200 -0.140 0.000 2.046 530 E HA -0.175 4.161 4.350 -0.023 0.000 0.190 530 E C 2.356 178.848 176.600 -0.180 0.000 0.982 530 E CA 1.359 57.614 56.400 -0.242 0.000 0.800 530 E CB -0.477 29.172 29.700 -0.084 0.000 0.756 530 E HN 0.475 nan 8.360 nan 0.000 0.449 531 L N 1.580 122.775 121.223 -0.047 0.000 2.141 531 L HA -0.160 4.166 4.340 -0.023 0.000 0.209 531 L C 2.794 179.620 176.870 -0.073 0.000 1.094 531 L CA 1.201 56.026 54.840 -0.024 0.000 0.763 531 L CB -0.467 41.624 42.059 0.054 0.000 0.908 531 L HN 0.151 nan 8.230 nan 0.000 0.437 532 S N -0.127 115.517 115.700 -0.094 0.000 2.400 532 S HA -0.206 4.250 4.470 -0.023 0.000 0.232 532 S C 1.776 176.286 174.600 -0.151 0.000 1.025 532 S CA 1.033 59.173 58.200 -0.100 0.000 0.993 532 S CB -0.241 62.916 63.200 -0.071 0.000 0.808 532 S HN 0.376 nan 8.310 nan 0.000 0.478 533 K N 1.134 121.387 120.400 -0.245 0.000 2.458 533 K HA 0.252 4.558 4.320 -0.023 0.000 0.194 533 K C -0.238 176.276 176.600 -0.143 0.000 1.024 533 K CA -0.025 56.131 56.287 -0.218 0.000 1.108 533 K CB 0.302 32.608 32.500 -0.324 0.000 0.846 533 K HN 0.314 nan 8.250 nan 0.000 0.518 534 V N 1.687 121.527 119.914 -0.122 0.000 2.530 534 V HA -0.016 4.090 4.120 -0.023 0.000 0.282 534 V C 1.720 177.760 176.094 -0.091 0.000 1.048 534 V CA -0.096 62.143 62.300 -0.103 0.000 0.997 534 V CB 1.493 33.255 31.823 -0.102 0.000 0.987 534 V HN -0.098 nan 8.190 nan 0.000 0.477 535 V N 4.392 124.255 119.914 -0.085 0.000 2.231 535 V HA -0.036 4.070 4.120 -0.023 0.000 0.240 535 V C 1.409 177.458 176.094 -0.076 0.000 1.039 535 V CA 1.035 63.296 62.300 -0.065 0.000 0.998 535 V CB -0.339 31.456 31.823 -0.047 0.000 0.639 535 V HN 0.803 nan 8.190 nan 0.000 0.451 536 R N 1.080 121.510 120.500 -0.117 0.000 2.473 536 R HA 0.020 4.346 4.340 -0.023 0.000 0.315 536 R C -1.626 174.542 176.300 -0.221 0.000 0.972 536 R CA -0.658 55.343 56.100 -0.166 0.000 1.047 536 R CB 0.573 30.684 30.300 -0.316 0.000 0.932 536 R HN 0.309 nan 8.270 nan 0.000 0.411 537 P HA -0.170 nan 4.420 nan 0.000 0.217 537 P C 0.463 177.746 177.300 -0.028 0.000 1.151 537 P CA 1.078 64.159 63.100 -0.031 0.000 0.828 537 P CB -0.039 31.685 31.700 0.040 0.000 0.788 538 Y N -1.002 119.301 120.300 0.004 0.000 2.274 538 Y HA -0.100 4.436 4.550 -0.023 0.000 0.290 538 Y C 1.990 177.896 175.900 0.010 0.000 1.145 538 Y CA 0.730 58.834 58.100 0.006 0.000 1.203 538 Y CB -1.795 36.669 38.460 0.006 0.000 0.984 538 Y HN -0.146 nan 8.280 nan 0.000 0.533 539 I N 0.926 121.144 120.570 -0.586 0.000 2.208 539 I HA -0.286 3.870 4.170 -0.023 0.000 0.245 539 I C 2.555 178.598 176.117 -0.123 0.000 1.097 539 I CA 1.607 62.701 61.300 -0.342 0.000 1.363 539 I CB -0.725 37.018 38.000 -0.428 0.000 1.051 539 I HN 0.295 nan 8.210 nan 0.000 0.413 540 R N 1.307 121.738 120.500 -0.116 0.000 2.112 540 R HA -0.228 4.098 4.340 -0.023 0.000 0.242 540 R C 2.167 178.465 176.300 -0.004 0.000 1.137 540 R CA 2.169 58.245 56.100 -0.041 0.000 0.944 540 R CB -0.608 29.672 30.300 -0.034 0.000 0.857 540 R HN 0.624 nan 8.270 nan 0.000 0.435 541 E N 0.712 120.923 120.200 0.017 0.000 2.152 541 E HA -0.153 4.183 4.350 -0.023 0.000 0.192 541 E C 2.039 178.665 176.600 0.042 0.000 0.983 541 E CA 0.766 57.185 56.400 0.033 0.000 0.818 541 E CB -0.262 29.468 29.700 0.049 0.000 0.758 541 E HN 0.318 nan 8.360 nan 0.000 0.467 542 R N 1.049 121.589 120.500 0.067 0.000 2.092 542 R HA -0.057 4.269 4.340 -0.023 0.000 0.231 542 R C 2.542 178.881 176.300 0.064 0.000 1.119 542 R CA 1.199 57.347 56.100 0.079 0.000 0.970 542 R CB -0.388 29.979 30.300 0.111 0.000 0.864 542 R HN 0.017 nan 8.270 nan 0.000 0.440 543 V N 0.277 120.218 119.914 0.045 0.000 2.233 543 V HA -0.257 3.849 4.120 -0.023 0.000 0.247 543 V C 2.275 178.373 176.094 0.007 0.000 1.050 543 V CA 1.897 64.225 62.300 0.046 0.000 1.010 543 V CB -0.486 31.373 31.823 0.060 0.000 0.637 543 V HN 0.129 nan 8.190 nan 0.000 0.444 544 V N 0.253 120.156 119.914 -0.019 0.000 2.380 544 V HA -0.366 3.740 4.120 -0.023 0.000 0.251 544 V C 2.229 178.284 176.094 -0.064 0.000 1.063 544 V CA 2.506 64.765 62.300 -0.068 0.000 1.055 544 V CB -0.869 30.924 31.823 -0.050 0.000 0.657 544 V HN 0.589 nan 8.190 nan 0.000 0.455 545 D N -0.893 119.498 120.400 -0.015 0.000 2.116 545 D HA -0.179 4.447 4.640 -0.023 0.000 0.193 545 D C 2.420 178.747 176.300 0.045 0.000 0.998 545 D CA 1.236 55.235 54.000 -0.002 0.000 0.836 545 D CB -0.084 40.746 40.800 0.051 0.000 0.951 545 D HN 0.398 nan 8.370 nan 0.000 0.449 546 Q N -0.206 119.666 119.800 0.121 0.000 2.046 546 Q HA -0.086 4.240 4.340 -0.023 0.000 0.200 546 Q C 2.586 178.667 176.000 0.134 0.000 0.975 546 Q CA 0.499 56.447 55.803 0.242 0.000 0.836 546 Q CB -0.396 28.475 28.738 0.221 0.000 0.896 546 Q HN 0.412 nan 8.270 nan 0.000 0.428 547 L N 0.459 121.666 121.223 -0.027 0.000 2.030 547 L HA -0.306 4.020 4.340 -0.023 0.000 0.222 547 L C 2.499 179.267 176.870 -0.170 0.000 1.082 547 L CA 1.697 56.431 54.840 -0.176 0.000 0.785 547 L CB -1.034 40.821 42.059 -0.341 0.000 0.895 547 L HN 0.201 nan 8.230 nan 0.000 0.439 548 A N -0.459 122.254 122.820 -0.178 0.000 1.927 548 A HA -0.276 4.030 4.320 -0.023 0.000 0.220 548 A C 1.808 179.205 177.584 -0.312 0.000 1.185 548 A CA 2.125 54.008 52.037 -0.256 0.000 0.639 548 A CB -1.053 17.770 19.000 -0.294 0.000 0.820 548 A HN 0.588 nan 8.150 nan 0.000 0.451 549 H N -0.879 118.056 119.070 -0.225 0.000 2.563 549 H HA 0.171 4.713 4.556 -0.023 0.000 0.272 549 H C 1.555 176.722 175.328 -0.268 0.000 1.005 549 H CA 0.991 56.803 56.048 -0.393 0.000 1.171 549 H CB -0.084 29.122 29.762 -0.926 0.000 1.351 549 H HN 0.536 nan 8.280 nan 0.000 0.602 550 I N -1.076 119.468 120.570 -0.044 0.000 2.681 550 I HA 0.042 4.198 4.170 -0.023 0.000 0.247 550 I C 0.413 176.463 176.117 -0.111 0.000 1.091 550 I CA 0.445 61.751 61.300 0.009 0.000 1.442 550 I CB 0.556 38.574 38.000 0.031 0.000 1.219 550 I HN 0.191 nan 8.210 nan 0.000 0.451 551 D N 0.041 120.288 120.400 -0.256 0.000 2.836 551 D HA 0.148 4.774 4.640 -0.023 0.000 0.215 551 D C 0.061 176.176 176.300 -0.307 0.000 1.255 551 D CA -0.397 53.421 54.000 -0.303 0.000 0.822 551 D CB 2.346 42.814 40.800 -0.554 0.000 1.656 551 D HN -0.043 nan 8.370 nan 0.000 0.511 552 L N 2.084 123.190 121.223 -0.195 0.000 2.093 552 L HA -0.089 4.237 4.340 -0.023 0.000 0.208 552 L C 2.417 179.197 176.870 -0.151 0.000 1.085 552 L CA 1.578 56.321 54.840 -0.161 0.000 0.755 552 L CB -0.261 41.734 42.059 -0.106 0.000 0.904 552 L HN 0.538 nan 8.230 nan 0.000 0.435 553 T N -0.004 114.478 114.554 -0.120 0.000 2.595 553 T HA -0.283 4.053 4.350 -0.023 0.000 0.264 553 T C 1.799 176.420 174.700 -0.130 0.000 1.058 553 T CA 1.744 63.814 62.100 -0.051 0.000 1.166 553 T CB -0.570 68.355 68.868 0.095 0.000 0.863 553 T HN 0.200 nan 8.240 nan 0.000 0.415 554 L N 1.595 122.597 121.223 -0.368 0.000 2.011 554 L HA -0.263 4.063 4.340 -0.023 0.000 0.225 554 L C 2.644 179.317 176.870 -0.328 0.000 1.084 554 L CA 2.570 57.083 54.840 -0.546 0.000 0.791 554 L CB -1.069 40.261 42.059 -1.214 0.000 0.898 554 L HN 0.293 nan 8.230 nan 0.000 0.440 555 A N -1.421 121.204 122.820 -0.326 0.000 1.892 555 A HA -0.326 3.979 4.320 -0.023 0.000 0.218 555 A C 2.198 179.692 177.584 -0.151 0.000 1.188 555 A CA 2.242 54.135 52.037 -0.240 0.000 0.631 555 A CB -0.805 18.065 19.000 -0.217 0.000 0.822 555 A HN 0.728 nan 8.150 nan 0.000 0.447 556 Q N -0.907 118.823 119.800 -0.118 0.000 1.993 556 Q HA -0.065 4.261 4.340 -0.023 0.000 0.202 556 Q C 2.513 178.492 176.000 -0.035 0.000 0.984 556 Q CA 1.602 57.366 55.803 -0.065 0.000 0.837 556 Q CB -0.477 28.232 28.738 -0.049 0.000 0.902 556 Q HN 0.665 nan 8.270 nan 0.000 0.423 557 A N 0.210 123.019 122.820 -0.019 0.000 1.894 557 A HA -0.284 4.022 4.320 -0.023 0.000 0.220 557 A C 2.316 179.916 177.584 0.027 0.000 1.237 557 A CA 2.349 54.401 52.037 0.025 0.000 0.660 557 A CB -1.317 17.724 19.000 0.068 0.000 0.835 557 A HN 0.277 nan 8.150 nan 0.000 0.461 558 V N -0.342 119.576 119.914 0.007 0.000 2.295 558 V HA -0.230 3.876 4.120 -0.023 0.000 0.246 558 V C 3.060 179.160 176.094 0.011 0.000 1.049 558 V CA 2.037 64.351 62.300 0.024 0.000 1.024 558 V CB -1.507 30.304 31.823 -0.019 0.000 0.648 558 V HN 0.702 nan 8.190 nan 0.000 0.447 559 A N 0.136 122.943 122.820 -0.022 0.000 1.927 559 A HA -0.360 3.945 4.320 -0.023 0.000 0.220 559 A C 2.331 179.917 177.584 0.002 0.000 1.185 559 A CA 2.648 54.676 52.037 -0.016 0.000 0.639 559 A CB -0.584 18.396 19.000 -0.033 0.000 0.820 559 A HN 0.593 nan 8.150 nan 0.000 0.451 560 K N -0.505 119.899 120.400 0.008 0.000 2.002 560 K HA -0.207 4.099 4.320 -0.023 0.000 0.209 560 K C 1.668 178.285 176.600 0.028 0.000 1.048 560 K CA 1.733 58.030 56.287 0.017 0.000 0.930 560 K CB -0.271 32.241 32.500 0.021 0.000 0.714 560 K HN 0.436 nan 8.250 nan 0.000 0.438 561 N N 0.720 119.445 118.700 0.041 0.000 2.348 561 N HA -0.139 4.587 4.740 -0.023 0.000 0.185 561 N C 1.428 176.966 175.510 0.047 0.000 1.019 561 N CA 1.130 54.212 53.050 0.054 0.000 0.880 561 N CB -0.056 38.479 38.487 0.079 0.000 0.965 561 N HN 0.321 nan 8.380 nan 0.000 0.437 562 L N -1.572 119.673 121.223 0.037 0.000 2.640 562 L HA 0.357 4.683 4.340 -0.023 0.000 0.230 562 L C 0.708 177.589 176.870 0.019 0.000 1.123 562 L CA -0.061 54.795 54.840 0.027 0.000 0.900 562 L CB -0.009 42.063 42.059 0.022 0.000 1.146 562 L HN -0.005 nan 8.230 nan 0.000 0.484 563 G N 1.763 110.574 108.800 0.018 0.000 2.546 563 G HA2 -0.195 3.751 3.960 -0.023 0.000 0.285 563 G HA3 -0.195 3.751 3.960 -0.023 0.000 0.285 563 G C -0.478 174.427 174.900 0.009 0.000 1.105 563 G CA -0.006 45.102 45.100 0.013 0.000 1.189 563 G HN 0.251 nan 8.290 nan 0.000 0.534 564 I N 0.000 120.573 120.570 0.004 0.000 2.984 564 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 564 I CA 0.000 61.300 61.300 0.001 0.000 1.566 564 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494